导航

HEAS Data Platform · 材料科学计算数据库

Pm4TlNi

Alexandria ALEX

Alex-ID: agm005807073 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Pm4TlNi
Alex-ID
agm005807073
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
680.83
ų
晶胞参数 a
9.8746
Å
晶胞参数 b
9.8746
Å
晶胞参数 c
9.8746
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
Pm4TlNi
Pm
16.00 · 66.7%
Tl
4.00 · 16.7%
Ni
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.2590
eV/atom
校正后总能量
-114.8257
eV
原始总能量
-114.8257
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
27.5050
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Pm12TlNi5 Pm2Tl

计算时间

2023-07-30 19:50:41.661894

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: agm005807073).

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 agm005807073
data_agm005807073
_cell_length_a     9.87458
_cell_length_b     9.87458
_cell_length_c     9.87458
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       680.83336
_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
  Pm1 Pm 0.40208 0.40208 0.40208 1.00000
  Pm2 Pm 0.79377 0.40208 0.40208 1.00000
  Pm3 Pm 0.40208 0.79377 0.40208 1.00000
  Pm4 Pm 0.40208 0.40208 0.79377 1.00000
  Pm5 Pm 0.56073 0.56073 0.93927 1.00000
  Pm6 Pm 0.93927 0.93927 0.56073 1.00000
  Pm7 Pm 0.56073 0.93927 0.56073 1.00000
  Pm8 Pm 0.93927 0.56073 0.93927 1.00000
  Pm9 Pm 0.93927 0.56073 0.56073 1.00000
  Pm10 Pm 0.56073 0.93927 0.93927 1.00000
  Pm11 Pm 0.18852 0.18852 0.81148 1.00000
  Pm12 Pm 0.81149 0.81148 0.18852 1.00000
  Pm13 Pm 0.18852 0.81148 0.18852 1.00000
  Pm14 Pm 0.81149 0.18852 0.81148 1.00000
  Pm15 Pm 0.81149 0.18852 0.18852 1.00000
  Pm16 Pm 0.18852 0.81148 0.81148 1.00000
  Tl1 Tl 0.16612 0.16612 0.16612 1.00000
  Tl2 Tl 0.50163 0.16612 0.16612 1.00000
  Tl3 Tl 0.16612 0.50163 0.16612 1.00000
  Tl4 Tl 0.16612 0.16612 0.50163 1.00000
  Ni1 Ni 0.60722 0.60722 0.60722 1.00000
  Ni2 Ni 0.17834 0.60722 0.60722 1.00000
  Ni3 Ni 0.60722 0.17834 0.60722 1.00000
  Ni4 Ni 0.60722 0.60722 0.17834 1.00000
获取直接链接