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Pr4InBiS9

Alexandria ALEX

Alex-ID: agm022265652 · 空间群: Aea2 (#41)

Alexandria Database API

基础信息

化学式
Pr4InBiS9
Alex-ID
agm022265652
元素数
4
位点数
60
空间群
Aea2 (#41)
晶系
orthorhombic
体积
1,510.53
ų
晶胞参数 a
10.3349
Å
晶胞参数 b
10.3349
Å
晶胞参数 c
14.1461
Å
α 角
89.95
°
β 角
90.05
°
γ 角
91.33
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4InBiS9
Pr
16.00 · 26.7%
In
4.00 · 6.7%
Bi
4.00 · 6.7%
S
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-1.9187
eV/atom
校正后总能量
-366.8526
eV
原始总能量
-342.9681
eV

电子结构

间接带隙
2.2531
eV
直接带隙
2.2681
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4D9_0_spg41

分解产物

Pr3InS6 Pr(BiS2)3 Pr2S3

计算时间

2025-02-06 19:49:12

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: agm022265652).

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 agm022265652
data_agm022265652
_cell_length_a     10.33487
_cell_length_b     10.33487
_cell_length_c     14.14608
_cell_angle_alpha  89.94623
_cell_angle_beta   90.05377
_cell_angle_gamma  91.33172
_cell_volume       1510.52746
_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 0.90882 0.36962 0.81425 1.00000
  Pr2 Pr 0.12957 0.59136 0.18588 1.00000
  Pr3 Pr 0.40864 0.87043 0.68588 1.00000
  Pr4 Pr 0.63038 0.09118 0.31425 1.00000
  Pr5 Pr 0.68135 0.16490 0.60164 1.00000
  Pr6 Pr 0.33536 0.81878 0.39831 1.00000
  Pr7 Pr 0.18122 0.66464 0.89831 1.00000
  Pr8 Pr 0.83510 0.31865 0.10164 1.00000
  Pr9 Pr 0.94853 0.86887 0.68629 1.00000
  Pr10 Pr 0.63008 0.55085 0.31197 1.00000
  Pr11 Pr 0.44915 0.36992 0.81197 1.00000
  Pr12 Pr 0.13113 0.05147 0.18629 1.00000
  Pr13 Pr 0.66675 0.05013 0.89605 1.00000
  Pr14 Pr 0.44917 0.83488 0.10395 1.00000
  Pr15 Pr 0.16512 0.55083 0.60395 1.00000
  Pr16 Pr 0.94987 0.33325 0.39605 1.00000
  In1 In 0.17067 0.10692 0.90876 1.00000
  In2 In 0.39197 0.32822 0.09086 1.00000
  In3 In 0.67178 0.60803 0.59086 1.00000
  In4 In 0.89308 0.82933 0.40876 1.00000
  Bi1 Bi 0.15494 0.16774 0.60880 1.00000
  Bi2 Bi 0.33269 0.34534 0.39192 1.00000
  Bi3 Bi 0.65466 0.66731 0.89192 1.00000
  Bi4 Bi 0.83226 0.84506 0.10880 1.00000
  S1 S 0.97507 0.33760 0.59927 1.00000
  S2 S 0.16229 0.52461 0.40087 1.00000
  S3 S 0.47539 0.83771 0.90087 1.00000
  S4 S 0.66240 0.02493 0.09927 1.00000
  S5 S 0.84405 0.83536 0.91611 1.00000
  S6 S 0.66334 0.65619 0.08475 1.00000
  S7 S 0.34381 0.33666 0.58475 1.00000
  S8 S 0.16464 0.15595 0.41611 1.00000
  S9 S 0.17711 0.29554 0.79790 1.00000
  S10 S 0.20447 0.32335 0.20260 1.00000
  S11 S 0.67665 0.79553 0.70260 1.00000
  S12 S 0.70446 0.82289 0.29790 1.00000
  S13 S 0.17494 0.91805 0.80147 1.00000
  S14 S 0.58159 0.32413 0.19781 1.00000
  S15 S 0.67587 0.41841 0.69781 1.00000
  S16 S 0.08195 0.82506 0.30147 1.00000
  S17 S 0.88126 0.62293 0.50181 1.00000
  S18 S 0.37707 0.11874 0.00181 1.00000
  S19 S 0.88818 0.01626 0.51775 1.00000
  S20 S 0.48561 0.61178 0.48109 1.00000
  S21 S 0.38822 0.51439 0.98109 1.00000
  S22 S 0.98374 0.11182 0.01775 1.00000
  S23 S 0.18524 0.82188 0.56822 1.00000
  S24 S 0.67878 0.31516 0.43135 1.00000
  S25 S 0.68484 0.32122 0.93135 1.00000
  S26 S 0.17812 0.81476 0.06822 1.00000
  S27 S 0.99500 0.61565 0.75364 1.00000
  S28 S 0.88401 0.50446 0.24700 1.00000
  S29 S 0.49554 0.11599 0.74700 1.00000
  S30 S 0.38435 0.00500 0.25364 1.00000
  S31 S 0.50834 0.99181 0.50021 1.00000
  S32 S 0.00819 0.49166 0.00021 1.00000
  S33 S 0.85643 0.10818 0.75630 1.00000
  S34 S 0.39086 0.64421 0.24331 1.00000
  S35 S 0.35579 0.60914 0.74331 1.00000
  S36 S 0.89182 0.14357 0.25630 1.00000
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