导航

HEAS Data Platform · 材料科学计算数据库

Y(Th2C)4

Alexandria ALEX

Alex-ID: agm098032130 · 空间群: Pm (#6)

基础信息

化学式
Y(Th2C)4
Alex-ID
agm098032130
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
331.23
ų
晶胞参数 a
3.6451
Å
晶胞参数 b
10.5885
Å
晶胞参数 c
10.0709
Å
α 角
58.45
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y(Th2C)4
Y
1.00 · 7.7%
Th
8.00 · 61.5%
C
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-0.0465
eV/atom
校正后总能量
-103.3426
eV
原始总能量
-103.3426
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
16.2574
总磁矩
0.0010
μB

其他信息

原型 ID

AB4C8_807_spg44

分解产物

Y(ThC)2 Th3C2 Th

计算时间

2025-06-12 12:44:52

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: agm098032130).

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 agm098032130
data_agm098032130
_cell_length_a     3.64507
_cell_length_b     10.58847
_cell_length_c     10.07088
_cell_angle_alpha  58.44927
_cell_angle_beta   89.99979
_cell_angle_gamma  89.99996
_cell_volume       331.23482
_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 0.03845 0.00576 0.98707 1.00000
  Th1 Th 0.53847 0.98971 0.35448 1.00000
  Th2 Th 0.53841 0.64078 0.03262 1.00000
  Th3 Th 0.03846 0.65435 0.68877 1.00000
  Th4 Th 0.53847 0.32212 0.69727 1.00000
  Th5 Th 0.53850 0.65514 0.35492 1.00000
  Th6 Th 0.03847 0.31006 0.38962 1.00000
  Th7 Th 0.53842 0.32822 0.03510 1.00000
  Th8 Th 0.53848 0.98250 0.69404 1.00000
  C1 C 0.03848 0.15225 0.69570 1.00000
  C2 C 0.03842 0.49886 0.00423 1.00000
  C3 C 0.03849 0.51887 0.53236 1.00000
  C4 C 0.03847 0.94139 0.53382 1.00000
获取直接链接