Mg149Cl
传统材料 TRAMP-ID: mp-1185584 · 空间群: P-6m2 (#187)
基础信息
化学式
Mg149Cl
MP-ID
mp-1185584
元素数
2
位点数
150
密度
1.8014
g/cm³
体积
3,371.03
ų
晶胞参数 a
15.8586
Å
晶胞参数 b
15.8587
Å
晶胞参数 c
15.4775
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
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
-0.00269
eV/atom
能量/原子
-1.63461
eV/atom
凸包距离
0.0199
eV/atom
未修正能量
-4.1772
eV/atom
体积/原子
22.47
ų
c/a 比
0.9760
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
0.727
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-1185584
参考引用
The crystal structure and related material properties of Mg149Cl were obtained from the Materials Project database (MP-ID: mp-1185584, 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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原始 CIF 数据
# generated using pymatgen
data_Mg149Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.85863348
_cell_length_b 15.85866299
_cell_length_c 15.47748458
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00006155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg149Cl
_chemical_formula_sum 'Mg149 Cl1'
_cell_volume 3371.03354568
_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
Mg Mg0 1 0.20438728 0.00189126 0.00000000 1.0
Mg Mg1 1 0.79750395 0.00189159 0.00000000 1.0
Mg Mg2 1 0.79912042 0.20087977 0.00000000 1.0
Mg Mg3 1 0.40176023 0.20087962 0.00000000 1.0
Mg Mg4 1 0.60030008 0.20060048 0.00000000 1.0
Mg Mg5 1 0.99810770 0.20249519 0.00000000 1.0
Mg Mg6 1 0.20438728 0.20249602 0.00000000 1.0
Mg Mg7 1 0.19918533 0.39837157 0.00000000 1.0
Mg Mg8 1 0.60030008 0.39969959 0.00000000 1.0
Mg Mg9 1 0.79939972 0.39969986 0.00000000 1.0
Mg Mg10 1 0.40108373 0.40182420 0.00000000 1.0
Mg Mg11 1 0.00074045 0.40182418 0.00000000 1.0
Mg Mg12 1 0.59817575 0.59891609 0.00000000 1.0
Mg Mg13 1 0.00074045 0.59891627 0.00000000 1.0
Mg Mg14 1 0.79912042 0.59824066 0.00000000 1.0
Mg Mg15 1 0.20063040 0.60031569 0.00000000 1.0
Mg Mg16 1 0.39968540 0.60031576 0.00000000 1.0
Mg Mg17 1 0.99810770 0.79561251 0.00000000 1.0
Mg Mg18 1 0.79750395 0.79561236 0.00000000 1.0
Mg Mg19 1 0.39968540 0.79936963 0.00000000 1.0
Mg Mg20 1 0.19918533 0.80081475 0.00000000 1.0
Mg Mg21 1 0.60162847 0.80081473 0.00000000 1.0
Mg Mg22 1 0.59817575 0.99925966 0.00000000 1.0
Mg Mg23 1 0.40108373 0.99925953 0.00000000 1.0
Mg Mg24 1 0.66666687 0.33333294 0.16661102 1.0
Mg Mg25 1 0.66661005 0.13322543 0.16651342 1.0
Mg Mg26 1 0.46661546 0.13322544 0.16651339 1.0
Mg Mg27 1 0.46661546 0.33339001 0.16651339 1.0
Mg Mg28 1 0.86677462 0.33339003 0.16651343 1.0
Mg Mg29 1 0.86677462 0.53338459 0.16651343 1.0
Mg Mg30 1 0.66661005 0.53338462 0.16651342 1.0
Mg Mg31 1 0.26663894 0.53327776 0.16644425 1.0
Mg Mg32 1 0.26663894 0.73336118 0.16644425 1.0
Mg Mg33 1 0.46672215 0.73336108 0.16644444 1.0
Mg Mg34 1 0.06660539 0.33325747 0.16647481 1.0
Mg Mg35 1 0.26665310 0.33325849 0.16647482 1.0
Mg Mg36 1 0.66674153 0.73334684 0.16647463 1.0
Mg Mg37 1 0.06660539 0.73334691 0.16647481 1.0
Mg Mg38 1 0.66674153 0.93339468 0.16647463 1.0
Mg Mg39 1 0.26665310 0.93339461 0.16647482 1.0
Mg Mg40 1 0.26653715 0.13326808 0.16651107 1.0
Mg Mg41 1 0.86673197 0.13326902 0.16651089 1.0
Mg Mg42 1 0.86673197 0.73346295 0.16651089 1.0
Mg Mg43 1 0.46666527 0.53333469 0.16664262 1.0
Mg Mg44 1 0.06667034 0.53333567 0.16664261 1.0
Mg Mg45 1 0.46666527 0.93332958 0.16664262 1.0
Mg Mg46 1 0.06693861 0.13387735 0.16921470 1.0
Mg Mg47 1 0.86612287 0.93306144 0.16921468 1.0
Mg Mg48 1 0.06693861 0.93306127 0.16921470 1.0
Mg Mg49 1 0.00000004 0.00000002 0.33222864 1.0
Mg Mg50 1 0.39992324 0.19996162 0.33382913 1.0
Mg Mg51 1 0.80003846 0.19996173 0.33382933 1.0
Mg Mg52 1 0.80003846 0.60007674 0.33382933 1.0
Mg Mg53 1 0.59993683 0.19987350 0.33381626 1.0
Mg Mg54 1 0.59993683 0.40006233 0.33381626 1.0
Mg Mg55 1 0.80012597 0.40006349 0.33381612 1.0
Mg Mg56 1 0.19993964 0.39987922 0.33387041 1.0
Mg Mg57 1 0.19993964 0.80006042 0.33387041 1.0
Mg Mg58 1 0.60012071 0.80006035 0.33387052 1.0
Mg Mg59 1 0.40000521 0.59999475 0.33387630 1.0
Mg Mg60 1 0.19999046 0.59999573 0.33387625 1.0
Mg Mg61 1 0.40000521 0.80001046 0.33387630 1.0
Mg Mg62 1 0.40008130 0.99997471 0.33385065 1.0
Mg Mg63 1 0.59989459 0.99997584 0.33385068 1.0
Mg Mg64 1 0.00002520 0.40010548 0.33385067 1.0
Mg Mg65 1 0.40008130 0.40010560 0.33385065 1.0
Mg Mg66 1 0.59989459 0.59991876 0.33385068 1.0
Mg Mg67 1 0.00002520 0.59991972 0.33385067 1.0
Mg Mg68 1 0.20028661 0.00002483 0.33396950 1.0
Mg Mg69 1 0.79973908 0.00002474 0.33396948 1.0
Mg Mg70 1 0.99997507 0.20026083 0.33396960 1.0
Mg Mg71 1 0.20028661 0.20026078 0.33396950 1.0
Mg Mg72 1 0.79973908 0.79971334 0.33396948 1.0
Mg Mg73 1 0.99997507 0.79971424 0.33396960 1.0
Mg Mg74 1 0.06652656 0.13305231 0.50000000 1.0
Mg Mg75 1 0.86665797 0.13334112 0.50000000 1.0
Mg Mg76 1 0.26668223 0.13334112 0.50000000 1.0
Mg Mg77 1 0.66669912 0.13320803 0.50000000 1.0
Mg Mg78 1 0.46650889 0.13320804 0.50000000 1.0
Mg Mg79 1 0.86679204 0.33330088 0.50000000 1.0
Mg Mg80 1 0.46650889 0.33330085 0.50000000 1.0
Mg Mg81 1 0.66666695 0.33333298 0.50000000 1.0
Mg Mg82 1 0.06664305 0.33341485 0.50000000 1.0
Mg Mg83 1 0.26677179 0.33341493 0.50000000 1.0
Mg Mg84 1 0.86679204 0.53349116 0.50000000 1.0
Mg Mg85 1 0.66669912 0.53349109 0.50000000 1.0
Mg Mg86 1 0.46673828 0.53326158 0.50000000 1.0
Mg Mg87 1 0.06652325 0.53326162 0.50000000 1.0
Mg Mg88 1 0.26666879 0.53333684 0.50000000 1.0
Mg Mg89 1 0.86665797 0.73331685 0.50000000 1.0
Mg Mg90 1 0.26666879 0.73333095 0.50000000 1.0
Mg Mg91 1 0.46666221 0.73333111 0.50000000 1.0
Mg Mg92 1 0.66658495 0.73322728 0.50000000 1.0
Mg Mg93 1 0.06664305 0.73322820 0.50000000 1.0
Mg Mg94 1 0.26677179 0.93335686 0.50000000 1.0
Mg Mg95 1 0.66658495 0.93335667 0.50000000 1.0
Mg Mg96 1 0.46673828 0.93347669 0.50000000 1.0
Mg Mg97 1 0.06652656 0.93347325 0.50000000 1.0
Mg Mg98 1 0.86694800 0.93347450 0.50000000 1.0
Mg Mg99 1 0.20028661 0.00002483 0.66603050 1.0
Mg Mg100 1 0.79973908 0.00002474 0.66603052 1.0
Mg Mg101 1 0.99997507 0.20026083 0.66603040 1.0
Mg Mg102 1 0.20028661 0.20026078 0.66603050 1.0
Mg Mg103 1 0.79973908 0.79971334 0.66603052 1.0
Mg Mg104 1 0.99997507 0.79971424 0.66603040 1.0
Mg Mg105 1 0.40008130 0.99997471 0.66614935 1.0
Mg Mg106 1 0.59989459 0.99997584 0.66614932 1.0
Mg Mg107 1 0.00002520 0.40010548 0.66614933 1.0
Mg Mg108 1 0.40008130 0.40010560 0.66614935 1.0
Mg Mg109 1 0.59989459 0.59991876 0.66614932 1.0
Mg Mg110 1 0.00002520 0.59991972 0.66614933 1.0
Mg Mg111 1 0.40000521 0.59999475 0.66612370 1.0
Mg Mg112 1 0.19999046 0.59999573 0.66612375 1.0
Mg Mg113 1 0.40000521 0.80001046 0.66612370 1.0
Mg Mg114 1 0.19993964 0.39987922 0.66612859 1.0
Mg Mg115 1 0.19993964 0.80006042 0.66612859 1.0
Mg Mg116 1 0.60012071 0.80006035 0.66612848 1.0
Mg Mg117 1 0.59993683 0.19987350 0.66618474 1.0
Mg Mg118 1 0.59993683 0.40006233 0.66618474 1.0
Mg Mg119 1 0.80012597 0.40006349 0.66618488 1.0
Mg Mg120 1 0.39992324 0.19996162 0.66617087 1.0
Mg Mg121 1 0.80003846 0.19996173 0.66617067 1.0
Mg Mg122 1 0.80003846 0.60007674 0.66617067 1.0
Mg Mg123 1 0.00000004 0.00000002 0.66777136 1.0
Mg Mg124 1 0.06693861 0.13387735 0.83078530 1.0
Mg Mg125 1 0.86612287 0.93306144 0.83078532 1.0
Mg Mg126 1 0.06693861 0.93306127 0.83078530 1.0
Mg Mg127 1 0.46666527 0.53333469 0.83335738 1.0
Mg Mg128 1 0.06667034 0.53333567 0.83335739 1.0
Mg Mg129 1 0.46666527 0.93332958 0.83335738 1.0
Mg Mg130 1 0.26653715 0.13326808 0.83348793 1.0
Mg Mg131 1 0.86673197 0.13326902 0.83348811 1.0
Mg Mg132 1 0.86673197 0.73346295 0.83348811 1.0
Mg Mg133 1 0.06660539 0.33325747 0.83352519 1.0
Mg Mg134 1 0.26665310 0.33325849 0.83352518 1.0
Mg Mg135 1 0.66674153 0.73334684 0.83352537 1.0
Mg Mg136 1 0.06660539 0.73334691 0.83352519 1.0
Mg Mg137 1 0.66674153 0.93339468 0.83352537 1.0
Mg Mg138 1 0.26665310 0.93339461 0.83352518 1.0
Mg Mg139 1 0.26663894 0.53327776 0.83355575 1.0
Mg Mg140 1 0.26663894 0.73336118 0.83355575 1.0
Mg Mg141 1 0.46672215 0.73336108 0.83355556 1.0
Mg Mg142 1 0.66661005 0.13322543 0.83348658 1.0
Mg Mg143 1 0.46661546 0.13322544 0.83348661 1.0
Mg Mg144 1 0.46661546 0.33339001 0.83348661 1.0
Mg Mg145 1 0.86677462 0.33339003 0.83348657 1.0
Mg Mg146 1 0.86677462 0.53338459 0.83348657 1.0
Mg Mg147 1 0.66661005 0.53338462 0.83348658 1.0
Mg Mg148 1 0.66666687 0.33333294 0.83338898 1.0
Cl Cl149 1 0.99999912 0.99999956 0.00000000 1.0