导航

HEAS Data Platform · 材料科学计算数据库

Tm8Fe3HPt3

Alexandria ALEX

Alex-ID: agm006751632 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tm8Fe3HPt3
Alex-ID
agm006751632
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
332.26
ų
晶胞参数 a
8.1012
Å
晶胞参数 b
8.1012
Å
晶胞参数 c
8.1012
Å
α 角
55.01
°
β 角
55.01
°
γ 角
55.01
°

组成

元素组成（原子分数）
组成信息
化学式
Tm8Fe3HPt3
Tm
8.00 · 53.3%
Fe
3.00 · 20.0%
H
1.00 · 6.7%
Pt
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.4197
eV/atom
形成能
-0.2948
eV/atom
校正后总能量
-87.0858
eV
原始总能量
-87.0858
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
13.5002
总磁矩
2.8179
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

TmH2 Tm2Pt TmFe2

计算时间

2024-06-24 12:07:59.807307

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: agm006751632).

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 agm006751632
data_agm006751632
_cell_length_a     8.10117
_cell_length_b     8.10117
_cell_length_c     8.10117
_cell_angle_alpha  55.00520
_cell_angle_beta   55.00520
_cell_angle_gamma  55.00520
_cell_volume       332.25891
_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
  Tm1 Tm 0.24900 0.24900 0.24900 1.00000
  Tm2 Tm 0.75100 0.75100 0.75100 1.00000
  Tm3 Tm 0.73578 0.25311 0.73578 1.00000
  Tm4 Tm 0.26422 0.74689 0.26422 1.00000
  Tm5 Tm 0.73578 0.73578 0.25311 1.00000
  Tm6 Tm 0.26422 0.26422 0.74689 1.00000
  Tm7 Tm 0.25311 0.73578 0.73578 1.00000
  Tm8 Tm 0.74689 0.26422 0.26422 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
获取直接链接