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Pm4Y10Er

Alexandria ALEX

Alex-ID: agm005998317 · 空间群: I4/m (#87)

基础信息

化学式
Pm4Y10Er
Alex-ID
agm005998317
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
581.74
ų
晶胞参数 a
7.7487
Å
晶胞参数 b
9.4914
Å
晶胞参数 c
9.4914
Å
α 角
80.41
°
β 角
65.91
°
γ 角
65.91
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Y10Er
Pm
4.00 · 26.7%
Y
10.00 · 66.7%
Er
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.7605
eV/atom
形成能
0.7516
eV/atom
校正后总能量
-76.9224
eV
原始总能量
-76.9224
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
23.6266
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PmY2 YEr5 Y5Er

计算时间

2023-08-08 18:29:02.127008

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: agm005998317).

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 agm005998317
data_agm005998317
_cell_length_a     7.74873
_cell_length_b     9.49138
_cell_length_c     9.49139
_cell_angle_alpha  80.40832
_cell_angle_beta   65.90831
_cell_angle_gamma  65.90831
_cell_volume       581.74123
_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 0.39936 0.80176 0.39952 1.00000
  Pm2 Pm 0.79888 0.60048 0.80176 1.00000
  Pm3 Pm 0.20112 0.39952 0.19824 1.00000
  Pm4 Pm 0.60064 0.19824 0.60048 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.65309 0.29784 0.89985 1.00000
  Y3 Y 0.04907 0.10015 0.29784 1.00000
  Y4 Y 0.44706 0.89985 0.70216 1.00000
  Y5 Y 0.85078 0.70216 0.10015 1.00000
  Y6 Y 0.34691 0.70216 0.10015 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.14922 0.29784 0.89985 1.00000
  Y9 Y 0.55294 0.10015 0.29784 1.00000
  Y10 Y 0.95093 0.89985 0.70216 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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