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CsPr6FeI10

Alexandria ALEX

Alex-ID: agm005253277 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CsPr6FeI10
Alex-ID
agm005253277
元素数
4
位点数
72
空间群
Pnma (#62)
晶系
orthorhombic
体积
3,105.93
ų
晶胞参数 a
13.8100
Å
晶胞参数 b
14.3259
Å
晶胞参数 c
15.6992
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsPr6FeI10
Cs
4.00 · 5.6%
Pr
24.00 · 33.3%
Fe
4.00 · 5.6%
I
40.00 · 55.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2095
eV/atom
校正后总能量
-301.1805
eV
原始总能量
-301.1805
eV

电子结构

间接带隙
0.1304
eV
直接带隙
0.1304
eV
费米能级态密度
22.1866
总磁矩
3.1079
μB

其他信息

原型 ID

ABC6D10_2_spg62

分解产物

CsPr6FeI10

计算时间

2023-04-28 20:59:06.260381

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: agm005253277).

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 agm005253277
data_agm005253277
_cell_length_a     13.80999
_cell_length_b     14.32591
_cell_length_c     15.69915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3105.93015
_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
  Cs1 Cs 0.25000 0.49343 0.41068 1.00000
  Cs2 Cs 0.75000 0.50657 0.58932 1.00000
  Cs3 Cs 0.75000 0.99343 0.08932 1.00000
  Cs4 Cs 0.25000 0.00657 0.91068 1.00000
  Pr1 Pr 0.25000 0.39520 0.00643 1.00000
  Pr2 Pr 0.75000 0.60480 0.99357 1.00000
  Pr3 Pr 0.75000 0.89520 0.49357 1.00000
  Pr4 Pr 0.25000 0.10480 0.50643 1.00000
  Pr5 Pr 0.25000 0.89296 0.23278 1.00000
  Pr6 Pr 0.75000 0.10704 0.76722 1.00000
  Pr7 Pr 0.75000 0.39296 0.26722 1.00000
  Pr8 Pr 0.25000 0.60704 0.73278 1.00000
  Pr9 Pr 0.60725 0.38081 0.05678 1.00000
  Pr10 Pr 0.39275 0.61919 0.94322 1.00000
  Pr11 Pr 0.39275 0.88081 0.44322 1.00000
  Pr12 Pr 0.10725 0.61919 0.94322 1.00000
  Pr13 Pr 0.60725 0.11919 0.55678 1.00000
  Pr14 Pr 0.89275 0.38081 0.05678 1.00000
  Pr15 Pr 0.89275 0.11919 0.55678 1.00000
  Pr16 Pr 0.10725 0.88081 0.44322 1.00000
  Pr17 Pr 0.10814 0.11378 0.29626 1.00000
  Pr18 Pr 0.89186 0.88622 0.70374 1.00000
  Pr19 Pr 0.89186 0.61378 0.20374 1.00000
  Pr20 Pr 0.60814 0.88622 0.70374 1.00000
  Pr21 Pr 0.10814 0.38622 0.79626 1.00000
  Pr22 Pr 0.39186 0.11378 0.29626 1.00000
  Pr23 Pr 0.39186 0.38622 0.79626 1.00000
  Pr24 Pr 0.60814 0.61378 0.20374 1.00000
  Fe1 Fe 0.25000 0.99805 0.37112 1.00000
  Fe2 Fe 0.75000 0.00195 0.62888 1.00000
  Fe3 Fe 0.75000 0.49805 0.12888 1.00000
  Fe4 Fe 0.25000 0.50195 0.87112 1.00000
  I1 I 0.07696 0.24787 0.46023 1.00000
  I2 I 0.92304 0.75213 0.53977 1.00000
  I3 I 0.92304 0.74787 0.03977 1.00000
  I4 I 0.57696 0.75213 0.53977 1.00000
  I5 I 0.07696 0.25213 0.96023 1.00000
  I6 I 0.42304 0.24787 0.46023 1.00000
  I7 I 0.42304 0.25213 0.96023 1.00000
  I8 I 0.57696 0.74787 0.03977 1.00000
  I9 I 0.08376 0.50117 0.12370 1.00000
  I10 I 0.91624 0.49883 0.87630 1.00000
  I11 I 0.91624 0.00117 0.37630 1.00000
  I12 I 0.58376 0.49883 0.87630 1.00000
  I13 I 0.08376 0.99883 0.62370 1.00000
  I14 I 0.41624 0.50117 0.12370 1.00000
  I15 I 0.41624 0.99883 0.62370 1.00000
  I16 I 0.58376 0.00117 0.37630 1.00000
  I17 I 0.25000 0.76066 0.04207 1.00000
  I18 I 0.75000 0.23934 0.95793 1.00000
  I19 I 0.75000 0.26066 0.45793 1.00000
  I20 I 0.25000 0.73934 0.54207 1.00000
  I21 I 0.25000 0.26969 0.21306 1.00000
  I22 I 0.75000 0.73031 0.78694 1.00000
  I23 I 0.75000 0.76969 0.28694 1.00000
  I24 I 0.25000 0.23031 0.71306 1.00000
  I25 I 0.59077 0.23418 0.20909 1.00000
  I26 I 0.40923 0.76582 0.79091 1.00000
  I27 I 0.40923 0.73418 0.29091 1.00000
  I28 I 0.09077 0.76582 0.79091 1.00000
  I29 I 0.59077 0.26582 0.70909 1.00000
  I30 I 0.90923 0.23418 0.20909 1.00000
  I31 I 0.90923 0.26582 0.70909 1.00000
  I32 I 0.09077 0.73418 0.29091 1.00000
  I33 I 0.08148 0.99708 0.12524 1.00000
  I34 I 0.91852 0.00292 0.87476 1.00000
  I35 I 0.91852 0.49708 0.37476 1.00000
  I36 I 0.58148 0.00292 0.87476 1.00000
  I37 I 0.08148 0.50292 0.62524 1.00000
  I38 I 0.41852 0.99708 0.12524 1.00000
  I39 I 0.41852 0.50292 0.62524 1.00000
  I40 I 0.58148 0.49708 0.37476 1.00000
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