CaP2W2O9
Alexandria ALEXAlex-ID: agm006233166 · 空间群: Pnma (#62)
基础信息
化学式
CaP2W2O9
Alex-ID
agm006233166
元素数
4
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
759.89
ų
晶胞参数 a
6.7822
Å
晶胞参数 b
7.3851
Å
晶胞参数 c
15.1714
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
CaP2W2O9
Ca
4.00 · 7.1%
P
8.00 · 14.3%
W
8.00 · 14.3%
O
36.00 · 64.3%
能量与稳定性
凸包上方能量
0.0771
eV/atom
形成能
-2.5281
eV/atom
校正后总能量
-474.9840
eV
原始总能量
-414.8935
eV
电子结构
间接带隙
2.4669
eV
直接带隙
2.4669
eV
费米能级态密度
0.0000
总磁矩
24.0000
μB
其他信息
原型 ID
AB2C2D9_6_spg62
分解产物
Ca2P2O7 P3(WO6)2 W WO2
计算时间
2024-10-21 18:11:02
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: agm006233166).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006233166
data_agm006233166
_cell_length_a 6.78217
_cell_length_b 7.38514
_cell_length_c 15.17137
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 759.89244
_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
Ca1 Ca 0.75000 0.41108 0.27996 1.00000
Ca2 Ca 0.75000 0.08892 0.77996 1.00000
Ca3 Ca 0.25000 0.91108 0.22004 1.00000
Ca4 Ca 0.25000 0.58892 0.72004 1.00000
P1 P 0.25000 0.87455 0.42619 1.00000
P2 P 0.75000 0.12545 0.57381 1.00000
P3 P 0.75000 0.37455 0.07381 1.00000
P4 P 0.25000 0.62545 0.92619 1.00000
P5 P 0.75000 0.90597 0.19109 1.00000
P6 P 0.75000 0.59403 0.69109 1.00000
P7 P 0.25000 0.40597 0.30891 1.00000
P8 P 0.25000 0.09403 0.80891 1.00000
W1 W 0.75000 0.86974 0.37631 1.00000
W2 W 0.25000 0.13026 0.62369 1.00000
W3 W 0.25000 0.36974 0.12369 1.00000
W4 W 0.75000 0.63026 0.87631 1.00000
W5 W 0.50000 0.50000 0.50000 1.00000
W6 W 0.50000 0.00000 0.00000 1.00000
W7 W 0.00000 0.00000 0.00000 1.00000
W8 W 0.00000 0.50000 0.50000 1.00000
O1 O 0.05916 0.09233 0.86511 1.00000
O2 O 0.55916 0.90767 0.13489 1.00000
O3 O 0.94084 0.59233 0.63489 1.00000
O4 O 0.44084 0.40767 0.36511 1.00000
O5 O 0.94084 0.90767 0.13489 1.00000
O6 O 0.44084 0.09233 0.86511 1.00000
O7 O 0.05916 0.40767 0.36511 1.00000
O8 O 0.55916 0.59233 0.63489 1.00000
O9 O 0.25000 0.81329 0.97697 1.00000
O10 O 0.75000 0.18671 0.02303 1.00000
O11 O 0.75000 0.31329 0.52303 1.00000
O12 O 0.25000 0.68671 0.47697 1.00000
O13 O 0.75000 0.61325 0.43497 1.00000
O14 O 0.25000 0.38675 0.56503 1.00000
O15 O 0.25000 0.11325 0.06503 1.00000
O16 O 0.75000 0.88675 0.93497 1.00000
O17 O 0.75000 0.73136 0.24941 1.00000
O18 O 0.25000 0.26864 0.75059 1.00000
O19 O 0.25000 0.23136 0.25059 1.00000
O20 O 0.75000 0.76864 0.74941 1.00000
O21 O 0.42975 0.62006 0.86302 1.00000
O22 O 0.92975 0.37994 0.13698 1.00000
O23 O 0.57025 0.12006 0.63698 1.00000
O24 O 0.07025 0.87994 0.36302 1.00000
O25 O 0.57025 0.37994 0.13698 1.00000
O26 O 0.07025 0.62006 0.86302 1.00000
O27 O 0.42975 0.87994 0.36302 1.00000
O28 O 0.92975 0.12006 0.63698 1.00000
O29 O 0.75000 0.97346 0.50723 1.00000
O30 O 0.25000 0.56478 0.23983 1.00000
O31 O 0.25000 0.93522 0.73983 1.00000
O32 O 0.75000 0.06478 0.26017 1.00000
O33 O 0.75000 0.52654 0.00723 1.00000
O34 O 0.25000 0.47346 0.99277 1.00000
O35 O 0.25000 0.02654 0.49277 1.00000
O36 O 0.75000 0.43522 0.76017 1.00000
