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TbTl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007450075 · 空间群: P-1 (#2)

基础信息

化学式
TbTl(H4Pd)2
Alex-ID
agm007450075
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
124.46
ų
晶胞参数 a
4.5564
Å
晶胞参数 b
4.1675
Å
晶胞参数 c
7.1256
Å
α 角
74.13
°
β 角
76.58
°
γ 角
76.42
°

组成

元素组成(原子分数)
组成信息
化学式
TbTl(H4Pd)2
Tb
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1902
eV/atom
形成能
-0.1361
eV/atom
校正后总能量
-44.9353
eV
原始总能量
-44.9353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2828
eV
费米能级态密度
2.6101
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_319_spg2

分解产物

H4Pd TlH3 TbH4Pd3 TbH3

计算时间

2025-05-27 08:31:47

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: agm007450075).

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 agm007450075
data_agm007450075
_cell_length_a     4.55638
_cell_length_b     4.16748
_cell_length_c     7.12564
_cell_angle_alpha  74.13316
_cell_angle_beta   76.58137
_cell_angle_gamma  76.41835
_cell_volume       124.45603
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82467 0.45052 0.66482 1.00000
  H2 H 0.36399 0.30599 0.02522 1.00000
  H3 H 0.17533 0.54948 0.33518 1.00000
  H4 H 0.63601 0.69401 0.97478 1.00000
  H5 H 0.75398 0.49531 0.32770 1.00000
  H6 H 0.24602 0.50469 0.67230 1.00000
  H7 H 0.52540 0.01763 0.36783 1.00000
  H8 H 0.47460 0.98237 0.63217 1.00000
  Pd1 Pd 0.53267 0.38403 0.20486 1.00000
  Pd2 Pd 0.46733 0.61597 0.79514 1.00000
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