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Ta2HOsPt

Alexandria ALEX

Alex-ID: agm007201308 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
Ta2HOsPt
Alex-ID
agm007201308
元素数
4
位点数
10
空间群
P2_1 (#4)
晶系
monoclinic
体积
138.84
ų
晶胞参数 a
4.6230
Å
晶胞参数 b
4.9717
Å
晶胞参数 c
6.0512
Å
α 角
86.63
°
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
Ta2HOsPt
Ta
4.00 · 40.0%
H
2.00 · 20.0%
Os
2.00 · 20.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1372
eV/atom
形成能
-0.2860
eV/atom
校正后总能量
-91.3858
eV
原始总能量
-91.3858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
4.9572
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1541_spg11

分解产物

Ta3Os2 Ta2H2Os Ta3Os4 TaPt2

计算时间

2024-03-26 13:45:47

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: agm007201308).

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 agm007201308
data_agm007201308
_cell_length_a     4.62298
_cell_length_b     4.97169
_cell_length_c     6.05123
_cell_angle_alpha  86.62526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.84027
_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
  Ta1 Ta 0.14893 0.27883 0.98582 1.00000
  Ta2 Ta 0.15664 0.83051 0.69194 1.00000
  Ta3 Ta 0.64893 0.72117 0.01418 1.00000
  Ta4 Ta 0.65664 0.16949 0.30806 1.00000
  H1 H 0.56359 0.34067 0.00951 1.00000
  H2 H 0.06359 0.65933 0.99049 1.00000
  Os1 Os 0.65542 0.15568 0.75186 1.00000
  Os2 Os 0.15542 0.84432 0.24814 1.00000
  Pt1 Pt 0.65505 0.65914 0.49737 1.00000
  Pt2 Pt 0.15505 0.34086 0.50263 1.00000
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