Cs2P5W3O19
Alexandria ALEXAlex-ID: agm008634962 · 空间群: P2_1/m (#11)
基础信息
化学式
Cs2P5W3O19
Alex-ID
agm008634962
元素数
4
位点数
58
空间群
P2_1/m (#11)
晶系
monoclinic
体积
939.58
ų
晶胞参数 a
6.6189
Å
晶胞参数 b
14.8553
Å
晶胞参数 c
9.9325
Å
α 角
90.00
°
β 角
105.83
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Cs2P5W3O19
Cs
4.00 · 6.9%
P
10.00 · 17.2%
W
6.00 · 10.3%
O
38.00 · 65.5%
能量与稳定性
凸包上方能量
0.0156
eV/atom
形成能
-2.4954
eV/atom
校正后总能量
-468.3868
eV
原始总能量
-415.5937
eV
电子结构
间接带隙
0.9328
eV
直接带隙
0.9340
eV
费米能级态密度
-0.0657
总磁矩
14.0000
μB
其他信息
原型 ID
A2B3C5D19_1_spg11
分解产物
PWO5 CsP2WO7
计算时间
2024-12-13 05:02:25
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: agm008634962).
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 agm008634962
data_agm008634962
_cell_length_a 6.61891
_cell_length_b 14.85532
_cell_length_c 9.93253
_cell_angle_alpha 90.00000
_cell_angle_beta 105.83122
_cell_angle_gamma 90.00000
_cell_volume 939.58186
_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 0.00000 0.50000 0.50000 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Cs3 Cs 0.04398 0.25000 0.86328 1.00000
Cs4 Cs 0.95602 0.75000 0.13672 1.00000
P1 P 0.83861 0.25000 0.44904 1.00000
P2 P 0.16139 0.75000 0.55096 1.00000
P3 P 0.26501 0.39892 0.23569 1.00000
P4 P 0.73499 0.89892 0.76431 1.00000
P5 P 0.73499 0.60108 0.76431 1.00000
P6 P 0.26501 0.10108 0.23569 1.00000
P7 P 0.48883 0.56535 0.21053 1.00000
P8 P 0.51117 0.06535 0.78947 1.00000
P9 P 0.51117 0.43465 0.78947 1.00000
P10 P 0.48883 0.93465 0.21053 1.00000
W1 W 0.37996 0.25000 0.53452 1.00000
W2 W 0.62004 0.75000 0.46548 1.00000
W3 W 0.71665 0.37427 0.14503 1.00000
W4 W 0.28335 0.87427 0.85497 1.00000
W5 W 0.28335 0.62573 0.85497 1.00000
W6 W 0.71665 0.12573 0.14503 1.00000
O1 O 0.70441 0.25000 0.55284 1.00000
O2 O 0.29559 0.75000 0.44716 1.00000
O3 O 0.79555 0.33637 0.35669 1.00000
O4 O 0.20445 0.83637 0.64331 1.00000
O5 O 0.20445 0.66363 0.64331 1.00000
O6 O 0.79555 0.16363 0.35669 1.00000
O7 O 0.06451 0.25000 0.54478 1.00000
O8 O 0.93549 0.75000 0.45522 1.00000
O9 O 0.30226 0.35252 0.37531 1.00000
O10 O 0.69774 0.85252 0.62469 1.00000
O11 O 0.69774 0.64748 0.62469 1.00000
O12 O 0.30226 0.14748 0.37531 1.00000
O13 O 0.39247 0.36489 0.13720 1.00000
O14 O 0.60753 0.86489 0.86280 1.00000
O15 O 0.60753 0.63511 0.86280 1.00000
O16 O 0.39247 0.13511 0.13720 1.00000
O17 O 0.03264 0.40409 0.15389 1.00000
O18 O 0.96736 0.90409 0.84611 1.00000
O19 O 0.96736 0.59591 0.84611 1.00000
O20 O 0.03264 0.09591 0.15389 1.00000
O21 O 0.34055 0.50290 0.27886 1.00000
O22 O 0.65945 0.00290 0.72114 1.00000
O23 O 0.65945 0.49710 0.72114 1.00000
O24 O 0.34055 0.99710 0.27886 1.00000
O25 O 0.68177 0.50733 0.20650 1.00000
O26 O 0.31823 0.00733 0.79350 1.00000
O27 O 0.31823 0.49267 0.79350 1.00000
O28 O 0.68177 0.99267 0.20650 1.00000
O29 O 0.55557 0.64564 0.30425 1.00000
O30 O 0.44443 0.14564 0.69575 1.00000
O31 O 0.44443 0.35436 0.69575 1.00000
O32 O 0.55557 0.85436 0.30425 1.00000
O33 O 0.35253 0.58907 0.06502 1.00000
O34 O 0.64747 0.08907 0.93498 1.00000
O35 O 0.64747 0.41093 0.93498 1.00000
O36 O 0.35253 0.91093 0.06502 1.00000
O37 O 0.73350 0.25000 0.10330 1.00000
O38 O 0.26650 0.75000 0.89670 1.00000
