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ThU2BeC4

Alexandria ALEX

Alex-ID: agm004780945 · 空间群: Cmcm (#63)

基础信息

化学式
ThU2BeC4
Alex-ID
agm004780945
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
226.99
ų
晶胞参数 a
3.5827
Å
晶胞参数 b
5.9059
Å
晶胞参数 c
11.2580
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.66
°

组成

元素组成(原子分数)
组成信息
化学式
ThU2BeC4
Th
2.00 · 12.5%
U
4.00 · 25.0%
Be
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.1962
eV/atom
校正后总能量
-144.3809
eV
原始总能量
-144.3809
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
10.9233
总磁矩
2.3456
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

UC ThUC2 UC2 Be2C

计算时间

2023-01-21 17:32:18.370342

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: agm004780945).

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 agm004780945
data_agm004780945
_cell_length_a     3.58271
_cell_length_b     5.90593
_cell_length_c     11.25798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.65678
_cell_volume       226.98842
_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 0.10558 0.21115 0.75000 1.00000
  Th2 Th 0.89442 0.78885 0.25000 1.00000
  U1 U 0.37097 0.74194 0.55579 1.00000
  U2 U 0.62903 0.25806 0.05579 1.00000
  U3 U 0.62903 0.25806 0.44421 1.00000
  U4 U 0.37097 0.74194 0.94421 1.00000
  Be1 Be 0.83598 0.67196 0.75000 1.00000
  Be2 Be 0.16402 0.32804 0.25000 1.00000
  C1 C 0.25774 0.51548 0.11840 1.00000
  C2 C 0.74226 0.48452 0.61840 1.00000
  C3 C 0.74226 0.48452 0.88160 1.00000
  C4 C 0.25774 0.51548 0.38160 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43375 0.86749 0.75000 1.00000
  C8 C 0.56625 0.13251 0.25000 1.00000
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