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Pr2Sm5ErTh

Alexandria ALEX

Alex-ID: agm005166245 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2Sm5ErTh
Alex-ID
agm005166245
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
621.90
ų
晶胞参数 a
5.6965
Å
晶胞参数 b
10.6909
Å
晶胞参数 c
10.5945
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.45
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm5ErTh
Pr
4.00 · 22.2%
Sm
10.00 · 55.6%
Er
2.00 · 11.1%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1579
eV/atom
形成能
0.1519
eV/atom
校正后总能量
-87.6079
eV
原始总能量
-87.6079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
26.4300
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

PrSm4 SmTh4 Pr Er2Th

计算时间

2023-01-17 23:02:09.977372

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: agm005166245).

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 agm005166245
data_agm005166245
_cell_length_a     5.69653
_cell_length_b     10.69089
_cell_length_c     10.59451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.45133
_cell_volume       621.89601
_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
  Pr1 Pr 0.88487 0.76975 0.81504 1.00000
  Pr2 Pr 0.11517 0.23035 0.73197 1.00000
  Pr3 Pr 0.11513 0.23025 0.31504 1.00000
  Pr4 Pr 0.88483 0.76965 0.23197 1.00000
  Sm1 Sm 0.38537 0.77074 0.02425 1.00000
  Sm2 Sm 0.72480 0.44960 0.81472 1.00000
  Sm3 Sm 0.48192 0.96384 0.74343 1.00000
  Sm4 Sm 0.29555 0.59109 0.70495 1.00000
  Sm5 Sm 0.98508 0.97017 0.51819 1.00000
  Sm6 Sm 0.61463 0.22926 0.52425 1.00000
  Sm7 Sm 0.27520 0.55040 0.31472 1.00000
  Sm8 Sm 0.51808 0.03616 0.24343 1.00000
  Sm9 Sm 0.70445 0.40891 0.20495 1.00000
  Sm10 Sm 0.01492 0.02983 0.01819 1.00000
  Er1 Er 0.59455 0.18910 0.95906 1.00000
  Er2 Er 0.40545 0.81090 0.45906 1.00000
  Th1 Th 0.80171 0.60342 0.51236 1.00000
  Th2 Th 0.19829 0.39658 0.01236 1.00000
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