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Tb3H2C

Alexandria ALEX

Alex-ID: agm007377214 · 空间群: C2/m (#12)

基础信息

化学式
Tb3H2C
Alex-ID
agm007377214
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
194.07
ų
晶胞参数 a
6.2100
Å
晶胞参数 b
6.2100
Å
晶胞参数 c
6.1970
Å
α 角
80.00
°
β 角
80.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3H2C
Tb
6.00 · 50.0%
H
4.00 · 33.3%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1094
eV/atom
形成能
-0.4103
eV/atom
校正后总能量
-64.1237
eV
原始总能量
-64.1237
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
6.5309
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

TbH2 Tb2C

计算时间

2024-03-15 08:42:12.454062

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: agm007377214).

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 agm007377214
data_agm007377214
_cell_length_a     6.21001
_cell_length_b     6.21001
_cell_length_c     6.19702
_cell_angle_alpha  79.99511
_cell_angle_beta   79.99511
_cell_angle_gamma  120.00037
_cell_volume       194.06955
_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 0.42400 0.07893 0.76463 1.00000
  Tb2 Tb 0.26497 0.26497 0.24786 1.00000
  Tb3 Tb 0.57600 0.92107 0.23537 1.00000
  Tb4 Tb 0.92107 0.57600 0.23537 1.00000
  Tb5 Tb 0.07893 0.42400 0.76463 1.00000
  Tb6 Tb 0.73503 0.73503 0.75214 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  H3 H 0.17328 0.82672 0.50000 1.00000
  H4 H 0.82672 0.17328 0.50000 1.00000
  C1 C 0.66462 0.33538 0.00000 1.00000
  C2 C 0.33538 0.66462 0.00000 1.00000
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