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Pm12Er5Tm2

Alexandria ALEX

Alex-ID: agm005674475 · 空间群: C2/m (#12)

基础信息

化学式
Pm12Er5Tm2
Alex-ID
agm005674475
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
641.39
ų
晶胞参数 a
7.0723
Å
晶胞参数 b
11.6510
Å
晶胞参数 c
8.7033
Å
α 角
70.81
°
β 角
90.00
°
γ 角
107.67
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Er5Tm2
Pm
12.00 · 63.2%
Er
5.00 · 26.3%
Tm
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1425
eV/atom
形成能
0.1387
eV/atom
校正后总能量
-86.1288
eV
原始总能量
-86.1288
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
26.5055
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_201_spg12

分解产物

PmEr2 Pm PmTm2

计算时间

2023-06-26 09:08:07.234367

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: agm005674475).

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 agm005674475
data_agm005674475
_cell_length_a     7.07230
_cell_length_b     11.65101
_cell_length_c     8.70334
_cell_angle_alpha  70.81304
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66830
_cell_volume       641.38773
_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 0.14302 0.28604 0.93810 1.00000
  Pm2 Pm 0.05211 0.59774 0.79381 1.00000
  Pm3 Pm 0.54563 0.59774 0.79381 1.00000
  Pm4 Pm 0.14992 0.78782 0.38464 1.00000
  Pm5 Pm 0.63790 0.78782 0.38464 1.00000
  Pm6 Pm 0.45177 0.90353 0.69492 1.00000
  Pm7 Pm 0.54823 0.09647 0.30508 1.00000
  Pm8 Pm 0.85008 0.21218 0.61536 1.00000
  Pm9 Pm 0.36210 0.21218 0.61536 1.00000
  Pm10 Pm 0.94789 0.40226 0.20619 1.00000
  Pm11 Pm 0.45437 0.40226 0.20619 1.00000
  Pm12 Pm 0.85698 0.71396 0.06190 1.00000
  Er1 Er 0.24934 0.49867 0.50732 1.00000
  Er2 Er 0.35052 0.70103 0.09631 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.64948 0.29897 0.90369 1.00000
  Er5 Er 0.75066 0.50133 0.49268 1.00000
  Tm1 Tm 0.74239 1.00000 1.00000 1.00000
  Tm2 Tm 0.25761 0.00000 0.00000 1.00000
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