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Pm3Sm4Er5

Alexandria ALEX

Alex-ID: agm005698651 · 空间群: P-1 (#2)

基础信息

化学式
Pm3Sm4Er5
Alex-ID
agm005698651
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
389.57
ų
晶胞参数 a
7.1610
Å
晶胞参数 b
11.3252
Å
晶胞参数 c
12.9132
Å
α 角
151.29
°
β 角
56.36
°
γ 角
129.25
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Sm4Er5
Pm
3.00 · 25.0%
Sm
4.00 · 33.3%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
0.0180
eV/atom
校正后总能量
-55.7441
eV
原始总能量
-55.7441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
15.4114
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Pm2SmEr6 PmSm2 Sm

计算时间

2023-06-29 14:26:45.415395

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: agm005698651).

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 agm005698651
data_agm005698651
_cell_length_a     7.16097
_cell_length_b     11.32516
_cell_length_c     12.91323
_cell_angle_alpha  151.29042
_cell_angle_beta   56.36448
_cell_angle_gamma  129.24955
_cell_volume       389.57341
_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 0.58194 0.16486 0.33243 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41806 0.83514 0.66757 1.00000
  Sm1 Sm 0.91734 0.83582 0.66812 1.00000
  Sm2 Sm 0.83101 0.66279 0.83210 1.00000
  Sm3 Sm 0.16899 0.33721 0.16790 1.00000
  Sm4 Sm 0.08266 0.16418 0.33188 1.00000
  Er1 Er 0.33079 0.66553 0.83475 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.75077 0.50042 0.00034 1.00000
  Er4 Er 0.24923 0.49958 0.99966 1.00000
  Er5 Er 0.66921 0.33447 0.16525 1.00000
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