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Y3ThC2

Alexandria ALEX

Alex-ID: agm005691853 · 空间群: C2/m (#12)

基础信息

化学式
Y3ThC2
Alex-ID
agm005691853
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
283.47
ų
晶胞参数 a
3.6148
Å
晶胞参数 b
7.2501
Å
晶胞参数 c
11.3984
Å
α 角
80.97
°
β 角
80.88
°
γ 角
75.56
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ThC2
Y
6.00 · 50.0%
Th
2.00 · 16.7%
C
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0281
eV/atom
形成能
-0.2499
eV/atom
校正后总能量
-93.5176
eV
原始总能量
-93.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
10.2397
总磁矩
2.1170
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

Y(ThC)2 Th Y2C

计算时间

2023-08-07 08:52:48.054712

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: agm005691853).

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 agm005691853
data_agm005691853
_cell_length_a     3.61476
_cell_length_b     7.25005
_cell_length_c     11.39843
_cell_angle_alpha  80.96696
_cell_angle_beta   80.87645
_cell_angle_gamma  75.56440
_cell_volume       283.46568
_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 0.13852 0.95883 0.76413 1.00000
  Y2 Y 0.86148 0.04117 0.23587 1.00000
  Y3 Y 0.35838 0.29542 0.98783 1.00000
  Y4 Y 0.64162 0.70458 0.01217 1.00000
  Y5 Y 0.64388 0.19983 0.51241 1.00000
  Y6 Y 0.35612 0.80017 0.48759 1.00000
  Th1 Th 0.86342 0.54010 0.73306 1.00000
  Th2 Th 0.13658 0.45990 0.26694 1.00000
  C1 C 0.25309 0.62261 0.87121 1.00000
  C2 C 0.74691 0.37739 0.12879 1.00000
  C3 C 0.75011 0.87267 0.62711 1.00000
  C4 C 0.24989 0.12733 0.37289 1.00000
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