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CePm7Tm12

Alexandria ALEX

Alex-ID: agm003704530 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CePm7Tm12
Alex-ID
agm003704530
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
646.60
ų
晶胞参数 a
8.6473
Å
晶胞参数 b
8.6473
Å
晶胞参数 c
8.6473
Å
α 角
89.92
°
β 角
89.92
°
γ 角
89.92
°

组成

元素组成（原子分数）
组成信息
化学式
CePm7Tm12
Ce
1.00 · 5.0%
Pm
7.00 · 35.0%
Tm
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2494
eV/atom
形成能
0.2421
eV/atom
校正后总能量
-88.0038
eV
原始总能量
-88.0038
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
38.5381
总磁矩
0.0016
μB

其他信息

原型 ID

AB7C12_23_spg148

分解产物

PmTm2 Ce Pm

计算时间

2022-04-13 17:03:27.284684

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: agm003704530).

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 agm003704530
data_agm003704530
_cell_length_a     8.64725
_cell_length_b     8.64725
_cell_length_c     8.64725
_cell_angle_alpha  89.92364
_cell_angle_beta   89.92364
_cell_angle_gamma  89.92364
_cell_volume       646.59659
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.96620 0.67032 0.06797 1.00000
  Pm2 Pm 0.32968 0.93203 0.03380 1.00000
  Pm3 Pm 0.93203 0.03380 0.32968 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.06797 0.96620 0.67032 1.00000
  Pm6 Pm 0.67032 0.06797 0.96620 1.00000
  Pm7 Pm 0.03380 0.32968 0.93203 1.00000
  Tm1 Tm 0.77162 0.23319 0.62663 1.00000
  Tm2 Tm 0.76681 0.37337 0.22838 1.00000
  Tm3 Tm 0.45821 0.12601 0.35357 1.00000
  Tm4 Tm 0.87399 0.64643 0.54179 1.00000
  Tm5 Tm 0.37337 0.22838 0.76681 1.00000
  Tm6 Tm 0.64643 0.54179 0.87399 1.00000
  Tm7 Tm 0.35357 0.45821 0.12601 1.00000
  Tm8 Tm 0.62663 0.77162 0.23319 1.00000
  Tm9 Tm 0.12601 0.35357 0.45821 1.00000
  Tm10 Tm 0.54179 0.87399 0.64643 1.00000
  Tm11 Tm 0.23319 0.62663 0.77162 1.00000
  Tm12 Tm 0.22838 0.76681 0.37337 1.00000
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