Mo2RuSe4

Alexandria ALEX

Alex-ID: agm005244015 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mo2RuSe4

Alex-ID

agm005244015

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

612.85

Å³

晶胞参数 a

6.7251

晶胞参数 b

9.3296

晶胞参数 c

9.8043

α 角

90.05

β 角

90.80

γ 角

94.89

组成

元素组成（原子分数）

组成信息

化学式

Mo2RuSe4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-0.5799

eV/atom

校正后总能量

-195.8399

原始总能量

-195.8399

电子结构

间接带隙

0.4713

直接带隙

0.4713

费米能级态密度

-0.2187

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2763_spg2

分解产物

Ru MoSe2

计算时间

2023-05-12 06:22:58.571179

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: agm005244015).

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 agm005244015
data_agm005244015
_cell_length_a     6.72507
_cell_length_b     9.32961
_cell_length_c     9.80432
_cell_angle_alpha  90.05190
_cell_angle_beta   90.80467
_cell_angle_gamma  94.88958
_cell_volume       612.84503
_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
  Mo1 Mo 0.76673 0.51833 0.06729 1.00000
  Mo2 Mo 0.76641 0.02070 0.56677 1.00000
  Mo3 Mo 0.58228 0.10743 0.34585 1.00000
  Mo4 Mo 0.54177 0.32582 0.91252 1.00000
  Mo5 Mo 0.45823 0.67418 0.08748 1.00000
  Mo6 Mo 0.41772 0.89257 0.65415 1.00000
  Mo7 Mo 0.23359 0.97930 0.43323 1.00000
  Mo8 Mo 0.23327 0.48167 0.93271 1.00000
  Ru1 Ru 0.55050 0.81946 0.40846 1.00000
  Ru2 Ru 0.58864 0.60780 0.83675 1.00000
  Ru3 Ru 0.41136 0.39220 0.16325 1.00000
  Ru4 Ru 0.44950 0.18054 0.59154 1.00000
  Se1 Se 0.86792 0.94665 0.32012 1.00000
  Se2 Se 0.86843 0.44756 0.82003 1.00000
  Se3 Se 0.71783 0.25235 0.13047 1.00000
  Se4 Se 0.73694 0.74885 0.61884 1.00000
  Se5 Se 0.77684 0.28459 0.50510 1.00000
  Se6 Se 0.78699 0.78022 0.99115 1.00000
  Se7 Se 0.63136 0.56868 0.30382 1.00000
  Se8 Se 0.62424 0.07932 0.79927 1.00000
  Se9 Se 0.37576 0.92068 0.20073 1.00000
  Se10 Se 0.36864 0.43132 0.69618 1.00000
  Se11 Se 0.22316 0.71541 0.49490 1.00000
  Se12 Se 0.26306 0.25115 0.38116 1.00000
  Se13 Se 0.21301 0.21978 0.00885 1.00000
  Se14 Se 0.28217 0.74765 0.86953 1.00000
  Se15 Se 0.13157 0.55244 0.17997 1.00000
  Se16 Se 0.13208 0.05335 0.67988 1.00000

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