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TlH3PtAu2

Alexandria ALEX

Alex-ID: agm071032016 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
TlH3PtAu2
Alex-ID
agm071032016
元素数
4
位点数
28
空间群
P4_332 (#212)
晶系
cubic
体积
457.20
ų
晶胞参数 a
7.7037
Å
晶胞参数 b
7.7037
Å
晶胞参数 c
7.7037
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlH3PtAu2
Tl
4.00 · 14.3%
H
12.00 · 42.9%
Pt
4.00 · 14.3%
Au
8.00 · 28.6%

能量与稳定性

凸包上方能量
0.3264
eV/atom
形成能
0.2592
eV/atom
校正后总能量
-91.6544
eV
原始总能量
-91.6544
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
8.2556
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D3_58_spg198

分解产物

TlHPt H6Au Au

计算时间

2024-08-06 20:58:37.614687

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: agm071032016).

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 agm071032016
data_agm071032016
_cell_length_a     7.70372
_cell_length_b     7.70372
_cell_length_c     7.70372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.19554
_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 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.72250 0.52750 1.00000
  H2 H 0.37500 0.27750 0.02750 1.00000
  H3 H 0.87500 0.22250 0.97250 1.00000
  H4 H 0.62500 0.77750 0.47250 1.00000
  H5 H 0.52750 0.12500 0.72250 1.00000
  H6 H 0.02750 0.37500 0.27750 1.00000
  H7 H 0.97250 0.87500 0.22250 1.00000
  H8 H 0.47250 0.62500 0.77750 1.00000
  H9 H 0.72250 0.52750 0.12500 1.00000
  H10 H 0.27750 0.02750 0.37500 1.00000
  H11 H 0.22250 0.97250 0.87500 1.00000
  H12 H 0.77750 0.47250 0.62500 1.00000
  Pt1 Pt 0.62500 0.62500 0.62500 1.00000
  Pt2 Pt 0.87500 0.37500 0.12500 1.00000
  Pt3 Pt 0.37500 0.12500 0.87500 1.00000
  Pt4 Pt 0.12500 0.87500 0.37500 1.00000
  Au1 Au 0.83822 0.83822 0.83822 1.00000
  Au2 Au 0.66178 0.16178 0.33822 1.00000
  Au3 Au 0.16178 0.33822 0.66178 1.00000
  Au4 Au 0.33822 0.66178 0.16178 1.00000
  Au5 Au 0.08822 0.58822 0.91178 1.00000
  Au6 Au 0.41178 0.41178 0.41178 1.00000
  Au7 Au 0.58822 0.91178 0.08822 1.00000
  Au8 Au 0.91178 0.08822 0.58822 1.00000
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