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Tb2UC3

Alexandria ALEX

Alex-ID: agm005652532 · 空间群: C2/m (#12)

基础信息

化学式
Tb2UC3
Alex-ID
agm005652532
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
195.25
ų
晶胞参数 a
6.2263
Å
晶胞参数 b
6.2263
Å
晶胞参数 c
6.1756
Å
α 角
99.69
°
β 角
99.69
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2UC3
Tb
4.00 · 33.3%
U
2.00 · 16.7%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0205
eV/atom
形成能
-0.2613
eV/atom
校正后总能量
-99.5847
eV
原始总能量
-99.5847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0734
eV
费米能级态密度
3.2084
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Tb4C5 TbUC2 Tb(UC)2

计算时间

2023-08-07 08:49:31.810215

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: agm005652532).

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 agm005652532
data_agm005652532
_cell_length_a     6.22630
_cell_length_b     6.22630
_cell_length_c     6.17561
_cell_angle_alpha  99.69456
_cell_angle_beta   99.69454
_cell_angle_gamma  119.98879
_cell_volume       195.24762
_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
  Tb1 Tb 0.83334 0.16666 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.00000 1.00000
  Tb3 Tb 0.16793 0.83207 0.50000 1.00000
  Tb4 Tb 0.49875 0.50125 0.50000 1.00000
  U1 U 0.00043 0.99957 0.00000 1.00000
  U2 U 0.66623 0.33377 1.00000 1.00000
  C1 C 0.61689 0.95022 0.77662 1.00000
  C2 C 0.04978 0.38311 0.22338 1.00000
  C3 C 0.90118 0.59359 0.77959 1.00000
  C4 C 0.26026 0.23451 0.77959 1.00000
  C5 C 0.40641 0.09882 0.22041 1.00000
  C6 C 0.76549 0.73974 0.22041 1.00000
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