CsInPO4F
Alexandria ALEXAlex-ID: agm011093554 · 空间群: Pna2_1 (#33)
基础信息
化学式
CsInPO4F
Alex-ID
agm011093554
元素数
5
位点数
64
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
1,073.22
ų
晶胞参数 a
6.8683
Å
晶胞参数 b
11.2869
Å
晶胞参数 c
13.8442
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
CsInPO4F
Cs
8.00 · 12.5%
In
8.00 · 12.5%
P
8.00 · 12.5%
O
32.00 · 50.0%
F
8.00 · 12.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.6419
eV/atom
校正后总能量
-411.3983
eV
原始总能量
-388.9250
eV
电子结构
间接带隙
3.1716
eV
直接带隙
3.1716
eV
费米能级态密度
0.0000
总磁矩
0.1376
μB
其他信息
原型 ID
ABCDE4_13_spg33
分解产物
CsInPO4F
计算时间
2024-07-30 21:08:34.261152
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: agm011093554).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011093554
data_agm011093554
_cell_length_a 6.86826
_cell_length_b 11.28688
_cell_length_c 13.84418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1073.21749
_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 0.69135 0.54459 0.89710 1.00000
Cs2 Cs 0.30865 0.04459 0.10290 1.00000
Cs3 Cs 0.80865 0.54459 0.39710 1.00000
Cs4 Cs 0.19135 0.04459 0.60290 1.00000
Cs5 Cs 0.78314 0.79545 0.60971 1.00000
Cs6 Cs 0.21686 0.29545 0.39029 1.00000
Cs7 Cs 0.71686 0.79545 0.10971 1.00000
Cs8 Cs 0.28314 0.29545 0.89029 1.00000
In1 In 0.49079 0.48333 0.61246 1.00000
In2 In 0.99079 0.98333 0.88754 1.00000
In3 In 0.00921 0.48333 0.11246 1.00000
In4 In 0.50921 0.98333 0.38754 1.00000
In5 In 0.75304 0.23230 0.74512 1.00000
In6 In 0.24696 0.73230 0.25488 1.00000
In7 In 0.74696 0.23230 0.24512 1.00000
In8 In 0.25304 0.73230 0.75488 1.00000
P1 P 0.49903 0.98449 0.81982 1.00000
P2 P 0.17033 0.73132 0.99949 1.00000
P3 P 0.67033 0.23132 0.50051 1.00000
P4 P 0.32967 0.73132 0.49949 1.00000
P5 P 0.82967 0.23132 0.00051 1.00000
P6 P 0.99903 0.48449 0.68018 1.00000
P7 P 0.00097 0.98449 0.31982 1.00000
P8 P 0.50097 0.48449 0.18018 1.00000
O1 O 0.04261 0.59249 0.74832 1.00000
O2 O 0.80336 0.20966 0.58942 1.00000
O3 O 0.30336 0.70966 0.91058 1.00000
O4 O 0.69664 0.20966 0.08942 1.00000
O5 O 0.20965 0.75002 0.59324 1.00000
O6 O 0.79035 0.25002 0.40676 1.00000
O7 O 0.29035 0.75002 0.09324 1.00000
O8 O 0.70965 0.25002 0.90676 1.00000
O9 O 0.45512 0.87750 0.75111 1.00000
O10 O 0.54488 0.37750 0.24889 1.00000
O11 O 0.04488 0.87750 0.25111 1.00000
O12 O 0.95512 0.37750 0.74889 1.00000
O13 O 0.54261 0.09249 0.75168 1.00000
O14 O 0.45739 0.59249 0.24832 1.00000
O15 O 0.95739 0.09249 0.25168 1.00000
O16 O 0.19664 0.70966 0.41058 1.00000
O17 O 0.67716 0.95653 0.88530 1.00000
O18 O 0.32284 0.45653 0.11470 1.00000
O19 O 0.82284 0.95653 0.38530 1.00000
O20 O 0.45885 0.84364 0.48389 1.00000
O21 O 0.31668 0.01321 0.88238 1.00000
O22 O 0.68332 0.51321 0.11762 1.00000
O23 O 0.18332 0.01321 0.38238 1.00000
O24 O 0.81668 0.51321 0.61762 1.00000
O25 O 0.97411 0.12513 0.98778 1.00000
O26 O 0.02589 0.62513 0.01222 1.00000
O27 O 0.52589 0.12513 0.48778 1.00000
O28 O 0.47411 0.62513 0.51222 1.00000
O29 O 0.95885 0.34364 0.01611 1.00000
O30 O 0.04115 0.84364 0.98389 1.00000
O31 O 0.54115 0.34364 0.51611 1.00000
O32 O 0.17716 0.45653 0.61470 1.00000
F1 F 0.98947 0.11515 0.77433 1.00000
F2 F 0.01053 0.61515 0.22567 1.00000
F3 F 0.51053 0.11515 0.27433 1.00000
F4 F 0.48947 0.61515 0.72567 1.00000
F5 F 0.52462 0.36237 0.73183 1.00000
F6 F 0.47538 0.86237 0.26817 1.00000
F7 F 0.97538 0.36237 0.23183 1.00000
F8 F 0.02462 0.86237 0.76817 1.00000
