LiMg149
传统材料 TRAMP-ID: mp-866755 · 空间群: P-6m2 (#187)
基础信息
化学式
LiMg149
MP-ID
mp-866755
元素数
2
位点数
150
密度
1.7945
g/cm³
体积
3,357.54
ų
晶胞参数 a
15.8620
Å
晶胞参数 b
15.8622
Å
晶胞参数 c
15.4079
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°
空间群
P-6m2
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
0.00705
eV/atom
能量/原子
-4.15037
eV/atom
凸包距离
0.0082
eV/atom
未修正能量
-4.1504
eV/atom
体积/原子
22.38
ų
c/a 比
0.9714
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Mg · 0.993
元素家族
N/A
溶质分数
0.007
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.860
家族
Mg-based Alloy
基质元素
Mg · 0.993
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-866755
参考引用
The crystal structure and related material properties of LiMg149 were obtained from the Materials Project database (MP-ID: mp-866755, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_LiMg149
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.86203795
_cell_length_b 15.86215626
_cell_length_c 15.40793002
_cell_angle_alpha 89.99998626
_cell_angle_beta 89.99999934
_cell_angle_gamma 119.99412772
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg149
_chemical_formula_sum 'Li1 Mg149'
_cell_volume 3357.54492908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000381 -0.00000395 0.99998480 1.0
Mg Mg1 1 0.19868579 0.19872658 0.99999630 1.0
Mg Mg2 1 0.00003763 0.19872497 0.99999677 1.0
Mg Mg3 1 0.80022779 0.19977520 -0.00000156 1.0
Mg Mg4 1 0.39954382 0.19977330 -0.00000149 1.0
Mg Mg5 1 0.59992070 0.19986037 -0.00000158 1.0
Mg Mg6 1 0.39950176 0.39953379 -0.00000152 1.0
Mg Mg7 1 -0.00000294 0.39948516 -0.00000151 1.0
Mg Mg8 1 0.19974227 0.39951056 -0.00000154 1.0
Mg Mg9 1 0.80014317 0.40008243 -0.00000151 1.0
Mg Mg10 1 0.59993473 0.40006652 -0.00000173 1.0
Mg Mg11 1 0.20002913 0.60002427 -0.00000161 1.0
Mg Mg12 1 0.39997528 0.60002636 -0.00000179 1.0
Mg Mg13 1 0.80022719 0.60045512 -0.00000153 1.0
Mg Mg14 1 0.60046824 0.60049814 0.99999847 1.0
Mg Mg15 1 0.00003608 0.60053656 0.99999848 1.0
Mg Mg16 1 0.39997618 0.79997235 -0.00000168 1.0
Mg Mg17 1 0.60049056 0.80025755 -0.00000153 1.0
Mg Mg18 1 0.19975648 0.80024266 -0.00000152 1.0
Mg Mg19 1 0.80127259 0.80131252 0.99999593 1.0
Mg Mg20 1 0.00003399 0.80129967 0.99999700 1.0
Mg Mg21 1 0.60051772 0.00000515 0.99999847 1.0
Mg Mg22 1 0.39946298 0.99996491 0.99999849 1.0
Mg Mg23 1 0.80127438 -0.00003733 0.99999566 1.0
Mg Mg24 1 0.19870001 -0.00003399 0.99999544 1.0
Mg Mg25 1 0.06656243 0.13311268 0.16574614 1.0
Mg Mg26 1 0.86688213 0.93343530 0.16574690 1.0
Mg Mg27 1 0.06657875 0.93342179 0.16576556 1.0
Mg Mg28 1 0.66666690 0.33333294 0.16652836 1.0
Mg Mg29 1 0.46666520 0.13335308 0.16650353 1.0
Mg Mg30 1 0.66668913 0.13335355 0.16650429 1.0
Mg Mg31 1 0.46666540 0.33331121 0.16650342 1.0
Mg Mg32 1 0.86664672 0.33331110 0.16650440 1.0
Mg Mg33 1 0.66668893 0.53333467 0.16650353 1.0
Mg Mg34 1 0.86664717 0.53333527 0.16650363 1.0
Mg Mg35 1 0.86667601 0.13332338 0.16642159 1.0
Mg Mg36 1 0.26664889 0.13332408 0.16642108 1.0
Mg Mg37 1 0.86667564 0.73335118 0.16642061 1.0
Mg Mg38 1 0.26662319 0.33329720 0.16642592 1.0
Mg Mg39 1 0.06667567 0.33329601 0.16642725 1.0
Mg Mg40 1 0.06667593 0.73337700 0.16642980 1.0
Mg Mg41 1 0.66670292 0.73337694 0.16642605 1.0
Mg Mg42 1 0.66670438 0.93332467 0.16642751 1.0
Mg Mg43 1 0.26662331 0.93332460 0.16642975 1.0
Mg Mg44 1 0.06665484 0.53332754 0.16647010 1.0
Mg Mg45 1 0.46667352 0.53332726 0.16647234 1.0
Mg Mg46 1 0.46667317 0.93334572 0.16647001 1.0
Mg Mg47 1 0.26666433 0.53332720 0.16646483 1.0
Mg Mg48 1 0.26666456 0.73333603 0.16646565 1.0
Mg Mg49 1 0.46667342 0.73333631 0.16646480 1.0
Mg Mg50 1 0.99999264 0.00001451 0.33217560 1.0
Mg Mg51 1 0.80026821 0.99953082 0.33319013 1.0
Mg Mg52 1 0.19923563 0.99955518 0.33318709 1.0
Mg Mg53 1 0.19924361 0.19978083 0.33316553 1.0
Mg Mg54 1 0.00047455 0.19973915 0.33318618 1.0
Mg Mg55 1 0.80022909 0.80076313 0.33316015 1.0
Mg Mg56 1 0.00044715 0.80077150 0.33317746 1.0
Mg Mg57 1 0.39995341 -0.00000490 0.33373807 1.0
Mg Mg58 1 0.60004152 -0.00000562 0.33373798 1.0
Mg Mg59 1 0.39995713 0.39995883 0.33374022 1.0
Mg Mg60 1 0.00000500 0.39995834 0.33373824 1.0
Mg Mg61 1 0.00000419 0.60004608 0.33373827 1.0
Mg Mg62 1 0.60004167 0.60004313 0.33374034 1.0
Mg Mg63 1 0.60002278 0.20004109 0.33372307 1.0
Mg Mg64 1 0.60002257 0.39997692 0.33372515 1.0
Mg Mg65 1 0.79995871 0.39997661 0.33372363 1.0
Mg Mg66 1 0.39990006 0.19995032 0.33372357 1.0
Mg Mg67 1 0.80004981 0.19995014 0.33372299 1.0
Mg Mg68 1 0.80004965 0.60009954 0.33372339 1.0
Mg Mg69 1 0.20002153 0.40004318 0.33372367 1.0
Mg Mg70 1 0.20001880 0.79998005 0.33372273 1.0
Mg Mg71 1 0.59995635 0.79997804 0.33372350 1.0
Mg Mg72 1 0.20005334 0.60002397 0.33371197 1.0
Mg Mg73 1 0.39997523 0.60002381 0.33371207 1.0
Mg Mg74 1 0.39997501 0.79994568 0.33371208 1.0
Mg Mg75 1 0.06654988 0.13308057 0.50000408 1.0
Mg Mg76 1 0.26647253 0.13322156 0.50000437 1.0
Mg Mg77 1 0.86677253 0.13322585 0.50000294 1.0
Mg Mg78 1 0.66675128 0.13341890 0.50000214 1.0
Mg Mg79 1 0.46670449 0.13341952 0.50000427 1.0
Mg Mg80 1 0.06659827 0.33314310 0.50000380 1.0
Mg Mg81 1 0.26656313 0.33314321 0.50000284 1.0
Mg Mg82 1 0.86657853 0.33324645 0.50000518 1.0
Mg Mg83 1 0.46669466 0.33325555 0.50000268 1.0
Mg Mg84 1 0.66667510 0.33332205 0.50000555 1.0
Mg Mg85 1 0.86657733 0.53329260 0.50000473 1.0
Mg Mg86 1 0.66674214 0.53330292 0.50000189 1.0
Mg Mg87 1 0.06660668 0.53328471 0.50000150 1.0
Mg Mg88 1 0.46670520 0.53329215 0.50000230 1.0
Mg Mg89 1 0.26666551 0.53330374 0.50000370 1.0
Mg Mg90 1 0.26666645 0.73332862 0.50000145 1.0
Mg Mg91 1 0.46669187 0.73333014 0.50000232 1.0
Mg Mg92 1 0.86677574 0.73352374 0.50000281 1.0
Mg Mg93 1 0.66685534 0.73343450 0.50000209 1.0
Mg Mg94 1 0.06660164 0.73342730 0.50000288 1.0
Mg Mg95 1 0.86691800 0.93344757 0.50000176 1.0
Mg Mg96 1 0.06655427 0.93344159 0.50000716 1.0
Mg Mg97 1 0.66685454 0.93339894 0.50000290 1.0
Mg Mg98 1 0.26656926 0.93339363 0.50000328 1.0
Mg Mg99 1 0.46671209 0.93338951 0.50000291 1.0
Mg Mg100 1 0.20005351 0.60002394 0.66628926 1.0
Mg Mg101 1 0.39997531 0.60002379 0.66628942 1.0
Mg Mg102 1 0.39997502 0.79994554 0.66628921 1.0
Mg Mg103 1 0.20002158 0.40004298 0.66627766 1.0
Mg Mg104 1 0.20001883 0.79998012 0.66627835 1.0
Mg Mg105 1 0.59995617 0.79997772 0.66627772 1.0
Mg Mg106 1 0.39990035 0.19995034 0.66627721 1.0
Mg Mg107 1 0.80004975 0.19995002 0.66627864 1.0
Mg Mg108 1 0.80004950 0.60009975 0.66627742 1.0
Mg Mg109 1 0.60002281 0.20004092 0.66627803 1.0
Mg Mg110 1 0.60002263 0.39997718 0.66627563 1.0
Mg Mg111 1 0.79995861 0.39997700 0.66627756 1.0
Mg Mg112 1 0.39995352 -0.00000500 0.66626247 1.0
Mg Mg113 1 0.60004128 -0.00000552 0.66626273 1.0
Mg Mg114 1 0.39995689 0.39995839 0.66626013 1.0
Mg Mg115 1 0.00000534 0.39995847 0.66626255 1.0
Mg Mg116 1 0.00000434 0.60004596 0.66626258 1.0
Mg Mg117 1 0.60004138 0.60004289 0.66626062 1.0
Mg Mg118 1 0.80026574 0.99953011 0.66680781 1.0
Mg Mg119 1 0.19923513 0.99955449 0.66682288 1.0
Mg Mg120 1 0.19924157 0.19977980 0.66684324 1.0
Mg Mg121 1 0.00047422 0.19973740 0.66681366 1.0
Mg Mg122 1 0.80022766 0.80076241 0.66684206 1.0
Mg Mg123 1 0.00044748 0.80077098 0.66683115 1.0
Mg Mg124 1 0.99999083 0.00001307 0.66782505 1.0
Mg Mg125 1 0.26666450 0.53332739 0.83353353 1.0
Mg Mg126 1 0.26666456 0.73333594 0.83353268 1.0
Mg Mg127 1 0.46667325 0.73333616 0.83353345 1.0
Mg Mg128 1 0.06665484 0.53332745 0.83352810 1.0
Mg Mg129 1 0.46667352 0.53332713 0.83352590 1.0
Mg Mg130 1 0.46667326 0.93334566 0.83352817 1.0
Mg Mg131 1 0.26662348 0.33329768 0.83357230 1.0
Mg Mg132 1 0.06667567 0.33329632 0.83357062 1.0
Mg Mg133 1 0.06667600 0.73337652 0.83356829 1.0
Mg Mg134 1 0.66670249 0.73337644 0.83357180 1.0
Mg Mg135 1 0.66670398 0.93332468 0.83357031 1.0
Mg Mg136 1 0.26662371 0.93332440 0.83356817 1.0
Mg Mg137 1 0.86667591 0.13332346 0.83357597 1.0
Mg Mg138 1 0.26664926 0.13332442 0.83357694 1.0
Mg Mg139 1 0.86667561 0.73335116 0.83357740 1.0
Mg Mg140 1 0.46666530 0.13335310 0.83349463 1.0
Mg Mg141 1 0.66668908 0.13335368 0.83349397 1.0
Mg Mg142 1 0.46666566 0.33331138 0.83349484 1.0
Mg Mg143 1 0.86664666 0.33331107 0.83349395 1.0
Mg Mg144 1 0.66668891 0.53333461 0.83349471 1.0
Mg Mg145 1 0.86664693 0.53333505 0.83349454 1.0
Mg Mg146 1 0.66666688 0.33333303 0.83346987 1.0
Mg Mg147 1 0.06656288 0.13311412 0.83424998 1.0
Mg Mg148 1 0.86688028 0.93343453 0.83424828 1.0
Mg Mg149 1 0.06657892 0.93342152 0.83423118 1.0