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PrSmErBiO7

Alexandria ALEX

Alex-ID: agm011236799 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
PrSmErBiO7
Alex-ID
agm011236799
元素数
5
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
329.80
ų
晶胞参数 a
7.7469
Å
晶胞参数 b
7.7469
Å
晶胞参数 c
7.7469
Å
α 角
120.42
°
β 角
119.13
°
γ 角
90.39
°

组成

元素组成（原子分数）
组成信息
化学式
PrSmErBiO7
Pr
2.00 · 9.1%
Sm
2.00 · 9.1%
Er
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-3.1339
eV/atom
校正后总能量
-174.2633
eV
原始总能量
-164.4312
eV

电子结构

间接带隙
0.9580
eV
直接带隙
0.9707
eV
费米能级态密度
-0.0408
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

Pr2ErBiO7 Er6BiO12 SmBiO4 Bi4O7 Sm3BiO7

计算时间

2024-05-15 06:18:36.542225

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: agm011236799).

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 agm011236799
data_agm011236799
_cell_length_a     7.74688
_cell_length_b     7.74688
_cell_length_c     7.74688
_cell_angle_alpha  120.42033
_cell_angle_beta   119.13354
_cell_angle_gamma  90.39039
_cell_volume       329.79799
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.61724 0.36724 0.25000 1.00000
  O2 O 0.38276 0.63276 0.75000 1.00000
  O3 O 0.66913 0.91913 0.75000 1.00000
  O4 O 0.10258 0.35258 0.75000 1.00000
  O5 O 0.65093 0.92023 0.31657 1.00000
  O6 O 0.10367 0.33436 0.18343 1.00000
  O7 O 0.65093 0.33436 0.73069 1.00000
  O8 O 0.10367 0.92023 0.76931 1.00000
  O9 O 0.33087 0.08087 0.25000 1.00000
  O10 O 0.89742 0.64742 0.25000 1.00000
  O11 O 0.34907 0.07977 0.68343 1.00000
  O12 O 0.89633 0.66564 0.81657 1.00000
  O13 O 0.34907 0.66564 0.26931 1.00000
  O14 O 0.89633 0.07977 0.23069 1.00000
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