Ga31Mo6

Alexandria ALEX

Alex-ID: agm005242499 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ga31Mo6

Alex-ID

agm005242499

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,317.52

Å³

晶胞参数 a

9.5855

晶胞参数 b

9.5662

晶胞参数 c

14.6061

α 角

80.95

β 角

87.38

γ 角

85.32

组成

元素组成（原子分数）

组成信息

化学式

Ga31Mo6

62.00 · 83.8%

12.00 · 16.2%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-0.1368

eV/atom

校正后总能量

-327.9166

原始总能量

-327.9166

电子结构

间接带隙

0.0000

直接带隙

0.0398

费米能级态密度

28.4215

总磁矩

0.0000

μB

其他信息

原型 ID

A6B31_0_spg2

分解产物

Ga4Mo Ga

计算时间

2023-03-22 04:24:16.311577

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242499).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005242499
data_agm005242499
_cell_length_a     9.58554
_cell_length_b     9.56616
_cell_length_c     14.60614
_cell_angle_alpha  80.95062
_cell_angle_beta   87.38039
_cell_angle_gamma  85.31742
_cell_volume       1317.51662
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.43238 0.47135 0.32888 1.00000
  Ga2 Ga 0.56762 0.52865 0.67112 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  Ga7 Ga 0.10947 0.82223 0.60824 1.00000
  Ga8 Ga 0.89053 0.17777 0.39176 1.00000
  Ga9 Ga 0.16190 0.31237 0.08336 1.00000
  Ga10 Ga 0.83810 0.68763 0.91664 1.00000
  Ga11 Ga 0.07246 0.53162 0.67167 1.00000
  Ga12 Ga 0.92754 0.46838 0.32833 1.00000
  Ga13 Ga 0.27802 0.10624 0.70640 1.00000
  Ga14 Ga 0.72198 0.89376 0.29360 1.00000
  Ga15 Ga 0.21104 0.59803 0.02090 1.00000
  Ga16 Ga 0.78896 0.40197 0.97910 1.00000
  Ga17 Ga 0.07677 0.26474 0.91651 1.00000
  Ga18 Ga 0.92323 0.73526 0.08349 1.00000
  Ga19 Ga 0.01875 0.23736 0.73716 1.00000
  Ga20 Ga 0.98125 0.76264 0.26284 1.00000
  Ga21 Ga 0.26733 0.88277 0.96093 1.00000
  Ga22 Ga 0.73267 0.11723 0.03907 1.00000
  Ga23 Ga 0.34576 0.14159 0.87909 1.00000
  Ga24 Ga 0.65424 0.85841 0.12091 1.00000
  Ga25 Ga 0.43455 0.95836 0.32648 1.00000
  Ga26 Ga 0.56545 0.04164 0.67352 1.00000
  Ga27 Ga 0.14889 0.03834 0.36285 1.00000
  Ga28 Ga 0.85111 0.96166 0.63715 1.00000
  Ga29 Ga 0.20434 0.33166 0.40260 1.00000
  Ga30 Ga 0.79566 0.66834 0.59740 1.00000
  Ga31 Ga 0.10655 0.56387 0.85241 1.00000
  Ga32 Ga 0.89345 0.43613 0.14759 1.00000
  Ga33 Ga 0.62943 0.04709 0.85749 1.00000
  Ga34 Ga 0.37057 0.95291 0.14251 1.00000
  Ga35 Ga 0.83293 0.15287 0.21323 1.00000
  Ga36 Ga 0.16707 0.84713 0.78677 1.00000
  Ga37 Ga 0.40523 0.78610 0.64648 1.00000
  Ga38 Ga 0.59477 0.21390 0.35352 1.00000
  Ga39 Ga 0.44002 0.21669 0.04991 1.00000
  Ga40 Ga 0.55998 0.78331 0.95009 1.00000
  Ga41 Ga 0.33199 0.39775 0.73313 1.00000
  Ga42 Ga 0.66801 0.60225 0.26687 1.00000
  Ga43 Ga 0.08801 0.03807 0.17489 1.00000
  Ga44 Ga 0.91199 0.96193 0.82511 1.00000
  Ga45 Ga 0.34131 0.23688 0.24256 1.00000
  Ga46 Ga 0.65869 0.76312 0.75744 1.00000
  Ga47 Ga 0.27830 0.72646 0.31076 1.00000
  Ga48 Ga 0.72170 0.27354 0.68924 1.00000
  Ga49 Ga 0.21302 0.07821 0.53540 1.00000
  Ga50 Ga 0.78698 0.92179 0.46460 1.00000
  Ga51 Ga 0.04746 0.78489 0.43663 1.00000
  Ga52 Ga 0.95254 0.21511 0.56337 1.00000
  Ga53 Ga 0.39575 0.62946 0.82610 1.00000
  Ga54 Ga 0.60425 0.37054 0.17390 1.00000
  Ga55 Ga 0.17461 0.52266 0.21553 1.00000
  Ga56 Ga 0.82539 0.47734 0.78447 1.00000
  Ga57 Ga 0.56768 0.33905 0.85361 1.00000
  Ga58 Ga 0.43232 0.66095 0.14639 1.00000
  Ga59 Ga 0.54686 0.69831 0.45564 1.00000
  Ga60 Ga 0.45314 0.30169 0.54436 1.00000
  Ga61 Ga 0.30018 0.56603 0.51885 1.00000
  Ga62 Ga 0.69982 0.43397 0.48115 1.00000
  Mo1 Mo 0.30331 0.84191 0.47201 1.00000
  Mo2 Mo 0.69669 0.15809 0.52799 1.00000
  Mo3 Mo 0.18561 0.32932 0.59113 1.00000
  Mo4 Mo 0.81439 0.67068 0.40887 1.00000
  Mo5 Mo 0.30523 0.39344 0.92821 1.00000
  Mo6 Mo 0.69477 0.60656 0.07179 1.00000
  Mo7 Mo 0.06344 0.27063 0.25411 1.00000
  Mo8 Mo 0.93656 0.72937 0.74589 1.00000
  Mo9 Mo 0.42634 0.90788 0.80859 1.00000
  Mo10 Mo 0.57366 0.09212 0.19141 1.00000
  Mo11 Mo 0.82916 0.20693 0.87366 1.00000
  Mo12 Mo 0.17084 0.79307 0.12634 1.00000

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