Mg149S
传统材料 TRAMP-ID: mp-1185578 · 空间群: P-6m2 (#187)
基础信息
化学式
Mg149S
MP-ID
mp-1185578
元素数
2
位点数
150
密度
1.8081
g/cm³
体积
3,355.40
ų
晶胞参数 a
15.8395
Å
晶胞参数 b
15.8395
Å
晶胞参数 c
15.4429
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
-0.00150
eV/atom
能量/原子
-1.64869
eV/atom
凸包距离
0.0207
eV/atom
未修正能量
-4.1900
eV/atom
体积/原子
22.37
ų
c/a 比
0.9750
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
0.726
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-1185578
参考引用
The crystal structure and related material properties of Mg149S were obtained from the Materials Project database (MP-ID: mp-1185578, 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_Mg149S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.83952779
_cell_length_b 15.83953313
_cell_length_c 15.44289538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg149S
_chemical_formula_sum 'Mg149 S1'
_cell_volume 3355.39713127
_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 0.80241890 0.00167072 0.00000000 1.0
Mg Mg1 1 0.19925182 0.00167072 0.00000000 1.0
Mg Mg2 1 0.19925182 0.19758110 0.00000000 1.0
Mg Mg3 1 0.99832928 0.19758210 0.00000000 1.0
Mg Mg4 1 0.80040248 0.19959752 0.00000000 1.0
Mg Mg5 1 0.39919504 0.19959752 0.00000000 1.0
Mg Mg6 1 0.60028043 0.20056087 0.00000000 1.0
Mg Mg7 1 0.19888771 0.39777543 0.00000000 1.0
Mg Mg8 1 0.60028043 0.39971957 0.00000000 1.0
Mg Mg9 1 0.79944013 0.39971957 0.00000000 1.0
Mg Mg10 1 0.00042081 0.40088266 0.00000000 1.0
Mg Mg11 1 0.40046185 0.40088266 0.00000000 1.0
Mg Mg12 1 0.59911734 0.59953815 0.00000000 1.0
Mg Mg13 1 0.00042081 0.59953815 0.00000000 1.0
Mg Mg14 1 0.39991875 0.60008225 0.00000000 1.0
Mg Mg15 1 0.20016450 0.60008225 0.00000000 1.0
Mg Mg16 1 0.80040248 0.60080496 0.00000000 1.0
Mg Mg17 1 0.39991875 0.79983550 0.00000000 1.0
Mg Mg18 1 0.60222457 0.80111229 0.00000000 1.0
Mg Mg19 1 0.19888771 0.80111229 0.00000000 1.0
Mg Mg20 1 0.99832928 0.80074818 0.00000000 1.0
Mg Mg21 1 0.80241890 0.80074818 0.00000000 1.0
Mg Mg22 1 0.59911734 0.99957919 0.00000000 1.0
Mg Mg23 1 0.40046185 0.99957919 0.00000000 1.0
Mg Mg24 1 0.06602493 0.13204886 0.16558374 1.0
Mg Mg25 1 0.06602493 0.93397507 0.16558374 1.0
Mg Mg26 1 0.86795114 0.93397607 0.16558374 1.0
Mg Mg27 1 0.26559975 0.33117026 0.16609136 1.0
Mg Mg28 1 0.06557051 0.33117026 0.16609136 1.0
Mg Mg29 1 0.66882974 0.73440025 0.16609136 1.0
Mg Mg30 1 0.06557051 0.73440025 0.16609136 1.0
Mg Mg31 1 0.66882974 0.93442949 0.16609136 1.0
Mg Mg32 1 0.26559975 0.93442949 0.16609136 1.0
Mg Mg33 1 0.26651141 0.53302184 0.16597387 1.0
Mg Mg34 1 0.26651141 0.73348859 0.16597387 1.0
Mg Mg35 1 0.46697716 0.73348859 0.16597387 1.0
Mg Mg36 1 0.66666600 0.33333300 0.16627492 1.0
Mg Mg37 1 0.46664256 0.13326903 0.16638095 1.0
Mg Mg38 1 0.66662647 0.13327003 0.16638095 1.0
Mg Mg39 1 0.86672997 0.33337253 0.16638095 1.0
Mg Mg40 1 0.46664256 0.33337353 0.16638095 1.0
Mg Mg41 1 0.66662647 0.53335644 0.16638095 1.0
Mg Mg42 1 0.86672997 0.53335644 0.16638095 1.0
Mg Mg43 1 0.06661741 0.53330870 0.16642003 1.0
Mg Mg44 1 0.46669130 0.53330970 0.16642003 1.0
Mg Mg45 1 0.46669130 0.93338259 0.16642003 1.0
Mg Mg46 1 0.26664884 0.13332492 0.16658907 1.0
Mg Mg47 1 0.86667508 0.13332492 0.16658907 1.0
Mg Mg48 1 0.86667508 0.73335016 0.16658907 1.0
Mg Mg49 1 0.00000000 0.00000000 0.33058827 1.0
Mg Mg50 1 0.19942131 0.39884362 0.33273549 1.0
Mg Mg51 1 0.19942131 0.80057869 0.33273549 1.0
Mg Mg52 1 0.60115738 0.80057869 0.33273549 1.0
Mg Mg53 1 0.39978725 0.60021275 0.33242478 1.0
Mg Mg54 1 0.20042550 0.60021275 0.33242478 1.0
Mg Mg55 1 0.39978725 0.79957350 0.33242478 1.0
Mg Mg56 1 0.60023047 0.20046096 0.33249370 1.0
Mg Mg57 1 0.79953804 0.39976953 0.33249370 1.0
Mg Mg58 1 0.60023047 0.39976953 0.33249370 1.0
Mg Mg59 1 0.80076139 0.19923861 0.33330926 1.0
Mg Mg60 1 0.39847721 0.19923861 0.33330926 1.0
Mg Mg61 1 0.80076139 0.60152279 0.33330926 1.0
Mg Mg62 1 0.39986222 0.99979021 0.33379076 1.0
Mg Mg63 1 0.59992899 0.99979121 0.33379076 1.0
Mg Mg64 1 0.00020879 0.40007201 0.33379076 1.0
Mg Mg65 1 0.39986222 0.40007201 0.33379076 1.0
Mg Mg66 1 0.00020879 0.60013778 0.33379076 1.0
Mg Mg67 1 0.59992899 0.60013778 0.33379076 1.0
Mg Mg68 1 0.19998439 0.99997667 0.33385956 1.0
Mg Mg69 1 0.79999229 0.99997667 0.33385956 1.0
Mg Mg70 1 0.19998439 0.20000771 0.33385956 1.0
Mg Mg71 1 0.00002333 0.20000771 0.33385956 1.0
Mg Mg72 1 0.79999229 0.80001561 0.33385956 1.0
Mg Mg73 1 0.00002333 0.80001561 0.33385956 1.0
Mg Mg74 1 0.06658195 0.13316391 0.50000000 1.0
Mg Mg75 1 0.26696561 0.13348280 0.50000000 1.0
Mg Mg76 1 0.86651720 0.13348280 0.50000000 1.0
Mg Mg77 1 0.46654097 0.13316722 0.50000000 1.0
Mg Mg78 1 0.66662527 0.13316722 0.50000000 1.0
Mg Mg79 1 0.06683148 0.33351268 0.50000000 1.0
Mg Mg80 1 0.26668121 0.33351268 0.50000000 1.0
Mg Mg81 1 0.46654097 0.33337373 0.50000000 1.0
Mg Mg82 1 0.86683278 0.33337373 0.50000000 1.0
Mg Mg83 1 0.66666600 0.33333300 0.50000000 1.0
Mg Mg84 1 0.26661159 0.53322419 0.50000000 1.0
Mg Mg85 1 0.66662527 0.53345803 0.50000000 1.0
Mg Mg86 1 0.86683278 0.53345803 0.50000000 1.0
Mg Mg87 1 0.46653236 0.53346664 0.50000000 1.0
Mg Mg88 1 0.06693428 0.53346764 0.50000000 1.0
Mg Mg89 1 0.46677581 0.73338841 0.50000000 1.0
Mg Mg90 1 0.26661159 0.73338841 0.50000000 1.0
Mg Mg91 1 0.86651720 0.73303439 0.50000000 1.0
Mg Mg92 1 0.06683148 0.73331879 0.50000000 1.0
Mg Mg93 1 0.66648732 0.73331879 0.50000000 1.0
Mg Mg94 1 0.46653236 0.93306572 0.50000000 1.0
Mg Mg95 1 0.66648732 0.93316852 0.50000000 1.0
Mg Mg96 1 0.26668121 0.93316852 0.50000000 1.0
Mg Mg97 1 0.06658195 0.93341805 0.50000000 1.0
Mg Mg98 1 0.86683609 0.93341805 0.50000000 1.0
Mg Mg99 1 0.19998439 0.99997667 0.66614044 1.0
Mg Mg100 1 0.79999229 0.99997667 0.66614044 1.0
Mg Mg101 1 0.19998439 0.20000771 0.66614044 1.0
Mg Mg102 1 0.00002333 0.20000771 0.66614044 1.0
Mg Mg103 1 0.79999229 0.80001561 0.66614044 1.0
Mg Mg104 1 0.00002333 0.80001561 0.66614044 1.0
Mg Mg105 1 0.39986222 0.99979021 0.66620824 1.0
Mg Mg106 1 0.59992899 0.99979121 0.66620824 1.0
Mg Mg107 1 0.00020879 0.40007201 0.66620824 1.0
Mg Mg108 1 0.39986222 0.40007201 0.66620824 1.0
Mg Mg109 1 0.00020879 0.60013778 0.66620824 1.0
Mg Mg110 1 0.59992899 0.60013778 0.66620824 1.0
Mg Mg111 1 0.80076139 0.19923861 0.66668974 1.0
Mg Mg112 1 0.39847721 0.19923861 0.66668974 1.0
Mg Mg113 1 0.80076139 0.60152279 0.66668974 1.0
Mg Mg114 1 0.60023047 0.20046096 0.66750630 1.0
Mg Mg115 1 0.79953804 0.39976953 0.66750630 1.0
Mg Mg116 1 0.60023047 0.39976953 0.66750630 1.0
Mg Mg117 1 0.39978725 0.60021275 0.66757522 1.0
Mg Mg118 1 0.20042550 0.60021275 0.66757522 1.0
Mg Mg119 1 0.39978725 0.79957350 0.66757522 1.0
Mg Mg120 1 0.19942131 0.39884362 0.66726551 1.0
Mg Mg121 1 0.19942131 0.80057869 0.66726551 1.0
Mg Mg122 1 0.60115738 0.80057869 0.66726551 1.0
Mg Mg123 1 0.00000000 0.00000000 0.66941173 1.0
Mg Mg124 1 0.26664884 0.13332492 0.83341093 1.0
Mg Mg125 1 0.86667508 0.13332492 0.83341093 1.0
Mg Mg126 1 0.86667508 0.73335016 0.83341093 1.0
Mg Mg127 1 0.06661741 0.53330870 0.83357997 1.0
Mg Mg128 1 0.46669130 0.53330970 0.83357997 1.0
Mg Mg129 1 0.46669130 0.93338259 0.83357997 1.0
Mg Mg130 1 0.46664256 0.13326903 0.83361905 1.0
Mg Mg131 1 0.66662647 0.13327003 0.83361905 1.0
Mg Mg132 1 0.86672997 0.33337253 0.83361905 1.0
Mg Mg133 1 0.46664256 0.33337353 0.83361905 1.0
Mg Mg134 1 0.66662647 0.53335644 0.83361905 1.0
Mg Mg135 1 0.86672997 0.53335644 0.83361905 1.0
Mg Mg136 1 0.66666600 0.33333300 0.83372408 1.0
Mg Mg137 1 0.26651141 0.53302184 0.83402713 1.0
Mg Mg138 1 0.26651141 0.73348859 0.83402713 1.0
Mg Mg139 1 0.46697716 0.73348859 0.83402713 1.0
Mg Mg140 1 0.26559975 0.33117026 0.83390764 1.0
Mg Mg141 1 0.06557051 0.33117026 0.83390764 1.0
Mg Mg142 1 0.66882974 0.73440025 0.83390764 1.0
Mg Mg143 1 0.06557051 0.73440025 0.83390764 1.0
Mg Mg144 1 0.66882974 0.93442949 0.83390764 1.0
Mg Mg145 1 0.26559975 0.93442949 0.83390764 1.0
Mg Mg146 1 0.06602493 0.13204886 0.83441626 1.0
Mg Mg147 1 0.06602493 0.93397507 0.83441626 1.0
Mg Mg148 1 0.86795114 0.93397607 0.83441626 1.0
S S149 1 0.00000000 0.00000000 0.00000000 1.0