导航

HEAS Data Platform · 材料科学计算数据库

Pm7Tm3Mg

Alexandria ALEX

Alex-ID: agm005963944 · 空间群: P-1 (#2)

基础信息

化学式
Pm7Tm3Mg
Alex-ID
agm005963944
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
363.41
ų
晶胞参数 a
6.5418
Å
晶胞参数 b
6.5619
Å
晶胞参数 c
8.6720
Å
α 角
82.87
°
β 角
98.52
°
γ 角
85.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pm7Tm3Mg
Pm
7.00 · 63.6%
Tm
3.00 · 27.3%
Mg
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
0.1065
eV/atom
校正后总能量
-47.0922
eV
原始总能量
-47.0922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
16.2234
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C7_251_spg2

分解产物

PmTm2 Pm PmMg

计算时间

2023-08-12 02:57:03.341502

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: agm005963944).

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 agm005963944
data_agm005963944
_cell_length_a     6.54175
_cell_length_b     6.56195
_cell_length_c     8.67196
_cell_angle_alpha  82.86792
_cell_angle_beta   98.52285
_cell_angle_gamma  85.34160
_cell_volume       363.41162
_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 0.21085 0.27848 0.21652 1.00000
  Pm2 Pm 0.26039 0.98038 0.59744 1.00000
  Pm3 Pm 0.69489 0.46755 0.14477 1.00000
  Pm4 Pm 0.30511 0.53245 0.85523 1.00000
  Pm5 Pm 0.00000 0.50000 0.50000 1.00000
  Pm6 Pm 0.73961 0.01962 0.40256 1.00000
  Pm7 Pm 0.78915 0.72152 0.78348 1.00000
  Tm1 Tm 0.08172 0.80365 0.15481 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.91828 0.19635 0.84519 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
获取直接链接