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TbH7Pd2

Alexandria ALEX

Alex-ID: agm006204643 · 空间群: P-1 (#2)

基础信息

化学式
TbH7Pd2
Alex-ID
agm006204643
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
91.30
ų
晶胞参数 a
6.8195
Å
晶胞参数 b
4.8850
Å
晶胞参数 c
4.9102
Å
α 角
123.34
°
β 角
46.88
°
γ 角
97.47
°

组成

元素组成(原子分数)
组成信息
化学式
TbH7Pd2
H
7.00 · 70.0%
Tb
1.00 · 10.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
-0.2576
eV/atom
校正后总能量
-40.2723
eV
原始总能量
-40.2723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1240
eV
费米能级态密度
0.9933
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1046_spg1

分解产物

TbH4Pd3 H4Pd TbH3

计算时间

2023-12-01 00:18:43

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: agm006204643).

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 agm006204643
data_agm006204643
_cell_length_a     6.81950
_cell_length_b     4.88499
_cell_length_c     4.91023
_cell_angle_alpha  123.33937
_cell_angle_beta   46.87813
_cell_angle_gamma  97.47446
_cell_volume       91.29754
_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
  H1 H 0.99514 0.92062 0.45653 1.00000
  H2 H 0.85136 0.89085 0.73710 1.00000
  H3 H 0.48235 0.61010 0.84975 1.00000
  H4 H 0.26357 0.79365 0.62154 1.00000
  H5 H 0.58291 0.01782 0.57210 1.00000
  H6 H 0.36413 0.20139 0.34388 1.00000
  H7 H 0.92325 0.40574 0.59680 1.00000
  Tb1 Tb 0.92325 0.40574 0.09680 1.00000
  Pd1 Pd 0.26676 0.98658 0.03979 1.00000
  Pd2 Pd 0.57969 0.82492 0.15388 1.00000
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