Mg3(Mo3Se4)4

Alexandria ALEX

Alex-ID: agm003239784 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg3(Mo3Se4)4

Alex-ID

agm003239784

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

664.66

Å³

晶胞参数 a

6.9612

晶胞参数 b

6.9769

晶胞参数 c

13.8623

α 角

94.00

β 角

93.22

γ 角

97.35

组成

元素组成（原子分数）

组成信息

化学式

Mg3(Mo3Se4)4

3.00 · 9.7%

12.00 · 38.7%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0363

eV/atom

形成能

-0.6342

eV/atom

校正后总能量

-210.2654

原始总能量

-210.2654

电子结构

间接带隙

0.0000

直接带隙

0.0204

费米能级态密度

16.2031

总磁矩

0.0000

μB

其他信息

原型 ID

A3B12C16_2_spg1

分解产物

MoSe2 Mo MgSe

计算时间

2021-12-24 11:55:04.036386

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: agm003239784).

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 agm003239784
data_agm003239784
_cell_length_a     6.96121
_cell_length_b     6.97695
_cell_length_c     13.86233
_cell_angle_alpha  94.00309
_cell_angle_beta   93.21875
_cell_angle_gamma  97.35371
_cell_volume       664.65600
_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
  Mg1 Mg 0.96508 0.02145 0.73084 1.00000
  Mg2 Mg 0.02675 0.97728 0.26961 1.00000
  Mg3 Mg 0.49434 0.99727 0.00039 1.00000
  Mo1 Mo 0.56766 0.47578 0.87970 1.00000
  Mo2 Mo 0.22797 0.43165 0.77335 1.00000
  Mo3 Mo 0.44646 0.77361 0.78990 1.00000
  Mo4 Mo 0.52940 0.25774 0.70756 1.00000
  Mo5 Mo 0.74603 0.60884 0.72569 1.00000
  Mo6 Mo 0.40947 0.55264 0.61869 1.00000
  Mo7 Mo 0.58422 0.44580 0.38207 1.00000
  Mo8 Mo 0.24771 0.38978 0.27506 1.00000
  Mo9 Mo 0.46447 0.74079 0.29316 1.00000
  Mo10 Mo 0.54721 0.22486 0.21080 1.00000
  Mo11 Mo 0.76574 0.56675 0.22731 1.00000
  Mo12 Mo 0.42616 0.52270 0.12103 1.00000
  Se1 Se 0.27436 0.63592 0.94198 1.00000
  Se2 Se 0.33692 0.13367 0.85277 1.00000
  Se3 Se 0.77749 0.81728 0.89296 1.00000
  Se4 Se 0.85624 0.32149 0.81844 1.00000
  Se5 Se 0.12246 0.71485 0.67861 1.00000
  Se6 Se 0.19973 0.21538 0.60848 1.00000
  Se7 Se 0.61694 0.89486 0.63476 1.00000
  Se8 Se 0.71223 0.39226 0.56614 1.00000
  Se9 Se 0.28166 0.60634 0.43463 1.00000
  Se10 Se 0.37638 0.10359 0.36582 1.00000
  Se11 Se 0.79417 0.78292 0.39230 1.00000
  Se12 Se 0.87130 0.28393 0.32227 1.00000
  Se13 Se 0.13769 0.67733 0.18238 1.00000
  Se14 Se 0.21598 0.18142 0.10775 1.00000
  Se15 Se 0.65697 0.86498 0.14782 1.00000
  Se16 Se 0.71882 0.36183 0.05876 1.00000

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