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AcPrSm5Er2

Alexandria ALEX

Alex-ID: agm005166151 · 空间群: Cmc2_1 (#36)

基础信息

化学式
AcPrSm5Er2
Alex-ID
agm005166151
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
641.35
ų
晶胞参数 a
5.6053
Å
晶胞参数 b
12.3471
Å
晶胞参数 c
9.5151
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.12
°

组成

元素组成(原子分数)
组成信息
化学式
AcPrSm5Er2
Ac
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
0.1521
eV/atom
校正后总能量
-80.5333
eV
原始总能量
-80.5333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
21.7705
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_269_spg36

分解产物

PrSm4 Ac SmEr2

计算时间

2023-01-19 13:54:30.281963

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: agm005166151).

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 agm005166151
data_agm005166151
_cell_length_a     5.60534
_cell_length_b     12.34707
_cell_length_c     9.51513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.11997
_cell_volume       641.34751
_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
  Ac1 Ac 0.60226 0.20451 0.92559 1.00000
  Ac2 Ac 0.39774 0.79549 0.42559 1.00000
  Pr1 Pr 0.76413 0.52825 0.53468 1.00000
  Pr2 Pr 0.23587 0.47175 0.03468 1.00000
  Sm1 Sm 0.39700 0.79400 0.03230 1.00000
  Sm2 Sm 0.74132 0.48263 0.85819 1.00000
  Sm3 Sm 0.47504 0.95008 0.75177 1.00000
  Sm4 Sm 0.31160 0.62320 0.72811 1.00000
  Sm5 Sm 0.00716 0.01432 0.53158 1.00000
  Sm6 Sm 0.60300 0.20600 0.53230 1.00000
  Sm7 Sm 0.25868 0.51737 0.35819 1.00000
  Sm8 Sm 0.52496 0.04992 0.25177 1.00000
  Sm9 Sm 0.68840 0.37680 0.22811 1.00000
  Sm10 Sm 0.99284 0.98568 0.03158 1.00000
  Er1 Er 0.88800 0.77601 0.79133 1.00000
  Er2 Er 0.17115 0.34229 0.67042 1.00000
  Er3 Er 0.11200 0.22399 0.29133 1.00000
  Er4 Er 0.82885 0.65771 0.17042 1.00000
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