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Y3(ThC2)2

Alexandria ALEX

Alex-ID: agm005688368 · 空间群: C2/m (#12)

基础信息

化学式
Y3(ThC2)2
Alex-ID
agm005688368
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
176.63
ų
晶胞参数 a
3.6405
Å
晶胞参数 b
6.3450
Å
晶胞参数 c
8.3815
Å
α 角
74.49
°
β 角
77.46
°
γ 角
73.33
°

组成

元素组成(原子分数)
组成信息
化学式
Y3(ThC2)2
Y
3.00 · 33.3%
Th
2.00 · 22.2%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0414
eV/atom
形成能
-0.2636
eV/atom
校正后总能量
-73.5015
eV
原始总能量
-73.5015
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
4.1156
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Y(ThC)2 Y4C5 Y2C

计算时间

2023-06-26 19:43:10.606446

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: agm005688368).

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 agm005688368
data_agm005688368
_cell_length_a     3.64050
_cell_length_b     6.34504
_cell_length_c     8.38146
_cell_angle_alpha  74.48888
_cell_angle_beta   77.45678
_cell_angle_gamma  73.32887
_cell_volume       176.63081
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.20915 0.40346 0.17824 1.00000
  Y3 Y 0.79085 0.59654 0.82176 1.00000
  Th1 Th 0.60050 0.18041 0.61858 1.00000
  Th2 Th 0.39950 0.81959 0.38142 1.00000
  C1 C 0.80137 0.08513 0.31213 1.00000
  C2 C 0.19863 0.91487 0.68787 1.00000
  C3 C 0.40100 0.30335 0.89464 1.00000
  C4 C 0.59900 0.69665 0.10536 1.00000
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