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UV(MoC2)2

Alexandria ALEX

Alex-ID: agm040779570 · 空间群: Imma (#74)

基础信息

化学式
UV(MoC2)2
Alex-ID
agm040779570
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
179.04
ų
晶胞参数 a
6.3135
Å
晶胞参数 b
6.3135
Å
晶胞参数 c
6.3135
Å
α 角
118.98
°
β 角
120.18
°
γ 角
90.73
°

组成

元素组成(原子分数)
组成信息
化学式
UV(MoC2)2
U
2.00 · 12.5%
V
2.00 · 12.5%
Mo
4.00 · 25.0%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1995
eV/atom
形成能
-0.1025
eV/atom
校正后总能量
-159.5687
eV
原始总能量
-159.5687
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1804
总磁矩
0.0008
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

UMoC2 V6C5 C Mo2C

计算时间

2024-08-07 15:52:48.975618

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: agm040779570).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm040779570
data_agm040779570
_cell_length_a     6.31351
_cell_length_b     6.31351
_cell_length_c     6.31351
_cell_angle_alpha  118.98486
_cell_angle_beta   120.17847
_cell_angle_gamma  90.72919
_cell_volume       179.03580
_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
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  Mo4 Mo 0.00000 0.50000 0.00000 1.00000
  C1 C 0.25503 0.77264 0.01761 1.00000
  C2 C 0.25503 0.23742 0.48239 1.00000
  C3 C 0.74497 0.76258 0.51761 1.00000
  C4 C 0.74497 0.22736 0.98239 1.00000
  C5 C 0.26030 0.75366 0.50664 1.00000
  C6 C 0.74702 0.75366 0.99336 1.00000
  C7 C 0.25298 0.24634 0.00664 1.00000
  C8 C 0.73970 0.24634 0.49336 1.00000
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