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TbCe(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709059 · 空间群: C2/c (#15)

基础信息

化学式
TbCe(H3Pt)2
Alex-ID
agm007709059
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
224.38
ų
晶胞参数 a
6.1734
Å
晶胞参数 b
6.1804
Å
晶胞参数 c
6.4108
Å
α 角
102.61
°
β 角
102.58
°
γ 角
102.03
°

组成

元素组成(原子分数)
组成信息
化学式
TbCe(H3Pt)2
Tb
2.00 · 10.0%
Ce
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0096
eV/atom
形成能
-0.6413
eV/atom
校正后总能量
-97.1875
eV
原始总能量
-97.1875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
16.3170
总磁矩
1.6542
μB

其他信息

原型 ID

ABC2D6_2209_spg15

分解产物

CeH3Pt TbH3 Ce(HPt)3

计算时间

2024-12-03 07:20:48

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: agm007709059).

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 agm007709059
data_agm007709059
_cell_length_a     6.17336
_cell_length_b     6.18038
_cell_length_c     6.41076
_cell_angle_alpha  102.61494
_cell_angle_beta   102.58272
_cell_angle_gamma  102.03320
_cell_volume       224.38027
_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 0.58601 0.41355 0.24981 1.00000
  Tb2 Tb 0.41399 0.58645 0.75019 1.00000
  Ce1 Ce 0.15539 0.84427 0.25001 1.00000
  Ce2 Ce 0.84461 0.15573 0.74999 1.00000
  H1 H 0.91754 0.43827 0.12193 1.00000
  H2 H 0.56148 0.08263 0.37819 1.00000
  H3 H 0.08246 0.56173 0.87807 1.00000
  H4 H 0.43852 0.91737 0.62181 1.00000
  H5 H 0.20975 0.16290 0.02718 1.00000
  H6 H 0.83578 0.78988 0.47296 1.00000
  H7 H 0.79025 0.83710 0.97282 1.00000
  H8 H 0.16422 0.21012 0.52704 1.00000
  H9 H 0.30867 0.54857 0.37938 1.00000
  H10 H 0.45203 0.69151 0.12093 1.00000
  H11 H 0.69133 0.45143 0.62062 1.00000
  H12 H 0.54797 0.30849 0.87907 1.00000
  Pt1 Pt 0.32437 0.05534 0.82210 1.00000
  Pt2 Pt 0.94411 0.67547 0.67766 1.00000
  Pt3 Pt 0.67563 0.94466 0.17790 1.00000
  Pt4 Pt 0.05589 0.32453 0.32234 1.00000
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