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Pm5Y2Tm5

Alexandria ALEX

Alex-ID: agm005648099 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Y2Tm5
Alex-ID
agm005648099
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
385.77
ų
晶胞参数 a
5.0391
Å
晶胞参数 b
7.9677
Å
晶胞参数 c
10.7316
Å
α 角
72.83
°
β 角
76.42
°
γ 角
71.57
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Y2Tm5
Pm
5.00 · 41.7%
Y
2.00 · 16.7%
Tm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
0.0216
eV/atom
校正后总能量
-58.7770
eV
原始总能量
-58.7770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
17.5705
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

PmY2 Pm5Y PmTm2

计算时间

2023-06-19 13:24:00.100492

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: agm005648099).

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 agm005648099
data_agm005648099
_cell_length_a     5.03914
_cell_length_b     7.96767
_cell_length_c     10.73165
_cell_angle_alpha  72.83045
_cell_angle_beta   76.42138
_cell_angle_gamma  71.56527
_cell_volume       385.76672
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33455 0.33131 0.99960 1.00000
  Pm3 Pm 0.41485 0.91964 0.25067 1.00000
  Pm4 Pm 0.58515 0.08036 0.74933 1.00000
  Pm5 Pm 0.66545 0.66869 0.00040 1.00000
  Y1 Y 0.91686 0.41816 0.74812 1.00000
  Y2 Y 0.08314 0.58184 0.25188 1.00000
  Tm1 Tm 0.83153 0.83570 0.50124 1.00000
  Tm2 Tm 0.25050 0.75114 0.74785 1.00000
  Tm3 Tm 0.74950 0.24886 0.25215 1.00000
  Tm4 Tm 0.16847 0.16430 0.49876 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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