CrP4O11
Alexandria ALEXAlex-ID: agm005239183 · 空间群: P2_1/c (#14)
基础信息
化学式
CrP4O11
Alex-ID
agm005239183
元素数
3
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
910.66
ų
晶胞参数 a
22.7323
Å
晶胞参数 b
5.4387
Å
晶胞参数 c
7.7575
Å
α 角
71.71
°
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
CrP4O11
Cr
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
能量与稳定性
凸包上方能量
0.0291
eV/atom
形成能
-2.5233
eV/atom
校正后总能量
-504.7054
eV
原始总能量
-465.7527
eV
电子结构
间接带隙
2.8287
eV
直接带隙
2.8287
eV
费米能级态密度
0.0000
总磁矩
16.0000
μB
其他信息
原型 ID
AB4C11_8_spg14
分解产物
Cr(PO3)3 P2O5 P
计算时间
2024-10-14 15:23:24
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: agm005239183).
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 agm005239183
data_agm005239183
_cell_length_a 22.73227
_cell_length_b 5.43868
_cell_length_c 7.75754
_cell_angle_alpha 71.71458
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 910.66361
_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
Cr1 Cr 0.88510 0.99555 0.86466 1.00000
Cr2 Cr 0.61490 0.99555 0.36466 1.00000
Cr3 Cr 0.38510 0.00445 0.63534 1.00000
Cr4 Cr 0.11490 0.00445 0.13534 1.00000
P1 P 0.57166 0.68407 0.81674 1.00000
P2 P 0.19678 0.58210 0.98264 1.00000
P3 P 0.18068 0.67347 0.57880 1.00000
P4 P 0.96228 0.58321 0.70313 1.00000
P5 P 0.92834 0.68407 0.31674 1.00000
P6 P 0.30322 0.58210 0.48264 1.00000
P7 P 0.46228 0.41679 0.79687 1.00000
P8 P 0.68068 0.32653 0.92120 1.00000
P9 P 0.31932 0.67347 0.07880 1.00000
P10 P 0.53772 0.58321 0.20313 1.00000
P11 P 0.69678 0.41790 0.51736 1.00000
P12 P 0.07166 0.31593 0.68326 1.00000
P13 P 0.03772 0.41679 0.29687 1.00000
P14 P 0.81932 0.32653 0.42120 1.00000
P15 P 0.80322 0.41790 0.01736 1.00000
P16 P 0.42834 0.31593 0.18326 1.00000
O1 O 0.33842 0.91173 0.93954 1.00000
O2 O 0.57343 0.91579 0.65692 1.00000
O3 O 0.54915 0.75044 0.98981 1.00000
O4 O 0.94973 0.75887 0.81088 1.00000
O5 O 0.83302 0.67146 0.97923 1.00000
O6 O 0.16158 0.91173 0.43954 1.00000
O7 O 0.19804 0.72302 0.76251 1.00000
O8 O 0.32068 0.78024 0.56809 1.00000
O9 O 0.43546 0.67747 0.76061 1.00000
O10 O 0.26644 0.52074 0.02477 1.00000
O11 O 0.63485 0.55910 0.87050 1.00000
O12 O 0.92657 0.91579 0.15692 1.00000
O13 O 0.95085 0.75044 0.48981 1.00000
O14 O 0.55027 0.75887 0.31088 1.00000
O15 O 0.03409 0.55528 0.69901 1.00000
O16 O 0.66698 0.67146 0.47923 1.00000
O17 O 0.30196 0.72302 0.26251 1.00000
O18 O 0.17932 0.78024 0.06809 1.00000
O19 O 0.53409 0.44472 0.80099 1.00000
O20 O 0.06454 0.67747 0.26061 1.00000
O21 O 0.23356 0.52074 0.52477 1.00000
O22 O 0.86515 0.55910 0.37050 1.00000
O23 O 0.13485 0.44090 0.62950 1.00000
O24 O 0.76644 0.47926 0.47523 1.00000
O25 O 0.93546 0.32253 0.73939 1.00000
O26 O 0.46591 0.55528 0.19901 1.00000
O27 O 0.82068 0.21976 0.93191 1.00000
O28 O 0.69804 0.27698 0.73749 1.00000
O29 O 0.33302 0.32854 0.52077 1.00000
O30 O 0.96591 0.44472 0.30099 1.00000
O31 O 0.44973 0.24113 0.68912 1.00000
O32 O 0.04915 0.24956 0.51019 1.00000
O33 O 0.07343 0.08421 0.84308 1.00000
O34 O 0.36515 0.44090 0.12950 1.00000
O35 O 0.73356 0.47926 0.97523 1.00000
O36 O 0.56454 0.32253 0.23939 1.00000
O37 O 0.67932 0.21976 0.43191 1.00000
O38 O 0.80196 0.27698 0.23749 1.00000
O39 O 0.83842 0.08827 0.56046 1.00000
O40 O 0.16698 0.32854 0.02077 1.00000
O41 O 0.05027 0.24113 0.18912 1.00000
O42 O 0.45085 0.24956 0.01019 1.00000
O43 O 0.42657 0.08421 0.34308 1.00000
O44 O 0.66158 0.08827 0.06046 1.00000
