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Th2Al2Os2C

Alexandria ALEX

Alex-ID: agm017691685 · 空间群: C2/m (#12)

基础信息

化学式
Th2Al2Os2C
Alex-ID
agm017691685
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
135.26
ų
晶胞参数 a
5.9820
Å
晶胞参数 b
5.9820
Å
晶胞参数 c
7.1190
Å
α 角
54.70
°
β 角
54.70
°
γ 角
42.60
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Al2Os2C
Th
2.00 · 28.6%
Al
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.4588
eV/atom
校正后总能量
-57.2312
eV
原始总能量
-57.2312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1093
eV
费米能级态密度
1.6306
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_46_spg12

分解产物

ThAlOs2C ThAlOs Al2Os ThC2

计算时间

2024-11-14 06:50:16.103683

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: agm017691685).

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 agm017691685
data_agm017691685
_cell_length_a     5.98204
_cell_length_b     5.98204
_cell_length_c     7.11897
_cell_angle_alpha  54.70274
_cell_angle_beta   54.70274
_cell_angle_gamma  42.59717
_cell_volume       135.26123
_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
  Th1 Th 0.44307 0.44307 0.32168 1.00000
  Th2 Th 0.55693 0.55693 0.67832 1.00000
  Al1 Al 0.84182 0.84182 0.10612 1.00000
  Al2 Al 0.15818 0.15818 0.89388 1.00000
  Os1 Os 0.79759 0.79759 0.79745 1.00000
  Os2 Os 0.20241 0.20241 0.20255 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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