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SrPrP7O20

Alexandria ALEX

Alex-ID: agm009040596 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SrPrP7O20
Alex-ID
agm009040596
元素数
4
位点数
58
空间群
C2/c (#15)
晶系
monoclinic
体积
971.99
ų
晶胞参数 a
13.3164
Å
晶胞参数 b
13.3164
Å
晶胞参数 c
11.1149
Å
α 角
73.50
°
β 角
106.50
°
γ 角
148.93
°

组成

元素组成（原子分数）
组成信息
化学式
SrPrP7O20
Sr
2.00 · 3.4%
Pr
2.00 · 3.4%
P
14.00 · 24.1%
O
40.00 · 69.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.8798
eV/atom
校正后总能量
-454.0429
eV
原始总能量
-425.9512
eV

电子结构

间接带隙
5.3608
eV
直接带隙
5.3826
eV
费米能级态密度
0.0000
总磁矩
0.3255
μB

其他信息

原型 ID

ABC7D20_0_spg15

分解产物

SrPrP7O20

计算时间

2024-12-11 11:50:55

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: agm009040596).

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 agm009040596
data_agm009040596
_cell_length_a     13.31636
_cell_length_b     13.31636
_cell_length_c     11.11488
_cell_angle_alpha  73.49909
_cell_angle_beta   106.50091
_cell_angle_gamma  148.92934
_cell_volume       971.99240
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  P1 P 0.39542 0.74783 0.33100 1.00000
  P2 P 0.74783 0.39542 0.16900 1.00000
  P3 P 0.60458 0.25217 0.66900 1.00000
  P4 P 0.25217 0.60458 0.83100 1.00000
  P5 P 0.62635 0.62635 0.25000 1.00000
  P6 P 0.37365 0.37365 0.75000 1.00000
  P7 P 0.27780 0.45619 0.25563 1.00000
  P8 P 0.45619 0.27780 0.24437 1.00000
  P9 P 0.72220 0.54381 0.74437 1.00000
  P10 P 0.54381 0.72220 0.75563 1.00000
  P11 P 0.72791 0.00937 0.53914 1.00000
  P12 P 0.00937 0.72791 0.96086 1.00000
  P13 P 0.27209 0.99063 0.46086 1.00000
  P14 P 0.99063 0.27209 0.03914 1.00000
  O1 O 0.55616 0.83398 0.63893 1.00000
  O2 O 0.83398 0.55616 0.86107 1.00000
  O3 O 0.44384 0.16602 0.36107 1.00000
  O4 O 0.16602 0.44384 0.13893 1.00000
  O5 O 0.81788 0.18612 0.55105 1.00000
  O6 O 0.18612 0.81788 0.94895 1.00000
  O7 O 0.18212 0.81388 0.44895 1.00000
  O8 O 0.81388 0.18212 0.05105 1.00000
  O9 O 0.23080 0.61560 0.40828 1.00000
  O10 O 0.61560 0.23080 0.09172 1.00000
  O11 O 0.76920 0.38440 0.59172 1.00000
  O12 O 0.38440 0.76920 0.90828 1.00000
  O13 O 0.82405 0.39908 0.29880 1.00000
  O14 O 0.39908 0.82405 0.20120 1.00000
  O15 O 0.17595 0.60092 0.70120 1.00000
  O16 O 0.60092 0.17595 0.79880 1.00000
  O17 O 0.71620 0.73455 0.35942 1.00000
  O18 O 0.73455 0.71620 0.14058 1.00000
  O19 O 0.28380 0.26545 0.64058 1.00000
  O20 O 0.26545 0.28380 0.85942 1.00000
  O21 O 0.40718 0.63810 0.32159 1.00000
  O22 O 0.63810 0.40718 0.17841 1.00000
  O23 O 0.59282 0.36190 0.67841 1.00000
  O24 O 0.36190 0.59282 0.82159 1.00000
  O25 O 0.42956 0.53177 0.19212 1.00000
  O26 O 0.53177 0.42956 0.30788 1.00000
  O27 O 0.57044 0.46823 0.80788 1.00000
  O28 O 0.46823 0.57044 0.69212 1.00000
  O29 O 0.15374 0.27689 0.34013 1.00000
  O30 O 0.27689 0.15374 0.15987 1.00000
  O31 O 0.84626 0.72311 0.65987 1.00000
  O32 O 0.72311 0.84626 0.84013 1.00000
  O33 O 0.60006 0.93059 0.40477 1.00000
  O34 O 0.93059 0.60006 0.09523 1.00000
  O35 O 0.39994 0.06941 0.59523 1.00000
  O36 O 0.06941 0.39994 0.90477 1.00000
  O37 O 0.84747 0.01594 0.55404 1.00000
  O38 O 0.01594 0.84747 0.94596 1.00000
  O39 O 0.15253 0.98406 0.44596 1.00000
  O40 O 0.98406 0.15253 0.05404 1.00000
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