导航

HEAS Data Platform · 材料科学计算数据库

Tm4ZnOs

Alexandria ALEX

Alex-ID: agm005807849 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Tm4ZnOs
Alex-ID
agm005807849
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
584.78
ų
晶胞参数 a
9.3865
Å
晶胞参数 b
9.3865
Å
晶胞参数 c
9.3865
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4ZnOs
Tm
16.00 · 66.7%
Zn
4.00 · 16.7%
Os
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.2742
eV/atom
校正后总能量
-128.1560
eV
原始总能量
-128.1560
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
30.9453
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

TmZn Tm3Os

计算时间

2023-07-31 16:52:21.582176

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: agm005807849).

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 agm005807849
data_agm005807849
_cell_length_a     9.38647
_cell_length_b     9.38647
_cell_length_c     9.38647
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00001
_cell_volume       584.77932
_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 0.39908 0.39908 0.39908 1.00000
  Tm2 Tm 0.80277 0.39908 0.39908 1.00000
  Tm3 Tm 0.39908 0.80277 0.39908 1.00000
  Tm4 Tm 0.39908 0.39908 0.80277 1.00000
  Tm5 Tm 0.55742 0.55742 0.94258 1.00000
  Tm6 Tm 0.94258 0.94258 0.55742 1.00000
  Tm7 Tm 0.55742 0.94258 0.55742 1.00000
  Tm8 Tm 0.94258 0.55742 0.94258 1.00000
  Tm9 Tm 0.94258 0.55742 0.55742 1.00000
  Tm10 Tm 0.55742 0.94258 0.94258 1.00000
  Tm11 Tm 0.19123 0.19123 0.80877 1.00000
  Tm12 Tm 0.80877 0.80877 0.19123 1.00000
  Tm13 Tm 0.19123 0.80877 0.19123 1.00000
  Tm14 Tm 0.80877 0.19123 0.80877 1.00000
  Tm15 Tm 0.80877 0.19123 0.19123 1.00000
  Tm16 Tm 0.19123 0.80877 0.80877 1.00000
  Zn1 Zn 0.17299 0.17299 0.17299 1.00000
  Zn2 Zn 0.48103 0.17299 0.17299 1.00000
  Zn3 Zn 0.17299 0.48103 0.17299 1.00000
  Zn4 Zn 0.17299 0.17299 0.48103 1.00000
  Os1 Os 0.60968 0.60968 0.60968 1.00000
  Os2 Os 0.17095 0.60968 0.60968 1.00000
  Os3 Os 0.60968 0.17095 0.60968 1.00000
  Os4 Os 0.60968 0.60968 0.17095 1.00000
获取直接链接