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TlH4RuPt2

Alexandria ALEX

Alex-ID: agm007495422 · 空间群: P1 (#1)

基础信息

化学式
TlH4RuPt2
Alex-ID
agm007495422
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
108.33
ų
晶胞参数 a
4.8587
Å
晶胞参数 b
4.8787
Å
晶胞参数 c
5.3773
Å
α 角
78.04
°
β 角
86.56
°
γ 角
60.44
°

组成

元素组成(原子分数)
组成信息
化学式
TlH4RuPt2
Tl
1.00 · 12.5%
H
4.00 · 50.0%
Ru
1.00 · 12.5%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1115
eV/atom
形成能
0.0240
eV/atom
校正后总能量
-36.5848
eV
原始总能量
-36.5848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7416
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_44_spg5

分解产物

TlHPt H3Pt Ru

计算时间

2024-03-05 12:07:46.875041

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: agm007495422).

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 agm007495422
data_agm007495422
_cell_length_a     4.85874
_cell_length_b     4.87869
_cell_length_c     5.37725
_cell_angle_alpha  78.03558
_cell_angle_beta   86.55956
_cell_angle_gamma  60.44311
_cell_volume       108.33432
_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
  Tl1 Tl 0.38670 0.34033 0.91174 1.00000
  H1 H 0.04210 0.37687 0.53192 1.00000
  H2 H 0.03233 0.80191 0.19983 1.00000
  H3 H 0.36935 0.74132 0.51544 1.00000
  H4 H 0.70458 0.04814 0.52534 1.00000
  Ru1 Ru 0.36241 0.42487 0.39493 1.00000
  Pt1 Pt 0.02196 0.11225 0.34566 1.00000
  Pt2 Pt 0.69351 0.76726 0.34925 1.00000
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