CeP4HO12
Alexandria ALEXAlex-ID: agm006752689 · 空间群: P2_1/c (#14)
基础信息
化学式
CeP4HO12
Alex-ID
agm006752689
元素数
4
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,024.10
ų
晶胞参数 a
10.1672
Å
晶胞参数 b
7.3408
Å
晶胞参数 c
14.0458
Å
α 角
90.00
°
β 角
102.34
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CeP4HO12
Ce
4.00 · 5.6%
P
16.00 · 22.2%
H
4.00 · 5.6%
O
48.00 · 66.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.7605
eV/atom
校正后总能量
-560.0033
eV
原始总能量
-526.2934
eV
电子结构
间接带隙
0.1531
eV
直接带隙
0.1531
eV
费米能级态密度
23.1808
总磁矩
4.0002
μB
其他信息
原型 ID
ABC4D12_48_spg14
分解产物
CeP4HO12
计算时间
2025-01-31 21:00:48
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: agm006752689).
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 agm006752689
data_agm006752689
_cell_length_a 10.16719
_cell_length_b 7.34082
_cell_length_c 14.04582
_cell_angle_alpha 90.00000
_cell_angle_beta 102.33926
_cell_angle_gamma 90.00000
_cell_volume 1024.09943
_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
Ce1 Ce 0.94281 0.06570 0.77075 1.00000
Ce2 Ce 0.55719 0.56570 0.22925 1.00000
Ce3 Ce 0.05719 0.93430 0.22925 1.00000
Ce4 Ce 0.44281 0.43430 0.77075 1.00000
P1 P 0.70824 0.78976 0.88609 1.00000
P2 P 0.79176 0.28976 0.11391 1.00000
P3 P 0.29176 0.21024 0.11391 1.00000
P4 P 0.20824 0.71024 0.88609 1.00000
P5 P 0.78890 0.40331 0.91123 1.00000
P6 P 0.71110 0.90331 0.08877 1.00000
P7 P 0.21110 0.59669 0.08877 1.00000
P8 P 0.28890 0.09669 0.91123 1.00000
P9 P 0.86508 0.68581 0.59837 1.00000
P10 P 0.63492 0.18581 0.40163 1.00000
P11 P 0.13492 0.31419 0.40163 1.00000
P12 P 0.36508 0.81419 0.59837 1.00000
P13 P 0.69082 0.35878 0.59895 1.00000
P14 P 0.80918 0.85878 0.40105 1.00000
P15 P 0.30918 0.64122 0.40105 1.00000
P16 P 0.19082 0.14122 0.59895 1.00000
H1 H 0.54367 0.85349 0.70982 1.00000
H2 H 0.95633 0.35349 0.29018 1.00000
H3 H 0.45633 0.14651 0.29018 1.00000
H4 H 0.04367 0.64651 0.70982 1.00000
O1 O 0.64109 0.35904 0.88615 1.00000
O2 O 0.85891 0.85904 0.11385 1.00000
O3 O 0.35891 0.64096 0.11385 1.00000
O4 O 0.14109 0.14096 0.88615 1.00000
O5 O 0.79416 0.94453 0.86526 1.00000
O6 O 0.70584 0.44453 0.13474 1.00000
O7 O 0.20584 0.05547 0.13474 1.00000
O8 O 0.29416 0.55547 0.86526 1.00000
O9 O 0.89550 0.77385 0.50153 1.00000
O10 O 0.60450 0.27385 0.49847 1.00000
O11 O 0.10450 0.22615 0.49847 1.00000
O12 O 0.39550 0.72615 0.50153 1.00000
O13 O 0.81943 0.82250 0.66259 1.00000
O14 O 0.68057 0.32250 0.33741 1.00000
O15 O 0.18057 0.17750 0.33741 1.00000
O16 O 0.31943 0.67750 0.66259 1.00000
O17 O 0.59030 0.73154 0.80668 1.00000
O18 O 0.90970 0.23154 0.19332 1.00000
O19 O 0.40970 0.26846 0.19332 1.00000
O20 O 0.09030 0.76846 0.80668 1.00000
O21 O 0.64607 0.83547 0.97951 1.00000
O22 O 0.85393 0.33547 0.02049 1.00000
O23 O 0.35393 0.16453 0.02049 1.00000
O24 O 0.14607 0.66453 0.97951 1.00000
O25 O 0.87913 0.33635 0.84760 1.00000
O26 O 0.62087 0.83635 0.15240 1.00000
O27 O 0.12087 0.66365 0.15240 1.00000
O28 O 0.37913 0.16365 0.84760 1.00000
O29 O 0.59121 0.42059 0.65617 1.00000
O30 O 0.90879 0.92059 0.34383 1.00000
O31 O 0.40879 0.57941 0.34383 1.00000
O32 O 0.09121 0.07941 0.65617 1.00000
O33 O 0.75548 0.53631 0.55574 1.00000
O34 O 0.74452 0.03631 0.44426 1.00000
O35 O 0.24452 0.46369 0.44426 1.00000
O36 O 0.25548 0.96369 0.55574 1.00000
O37 O 0.80194 0.23171 0.64208 1.00000
O38 O 0.69806 0.73171 0.35792 1.00000
O39 O 0.19806 0.76829 0.35792 1.00000
O40 O 0.30194 0.26829 0.64208 1.00000
O41 O 0.80793 0.62159 0.92182 1.00000
O42 O 0.69207 0.12159 0.07818 1.00000
O43 O 0.19207 0.37841 0.07818 1.00000
O44 O 0.30793 0.87841 0.92182 1.00000
O45 O 0.49713 0.91542 0.64603 1.00000
O46 O 0.00287 0.41542 0.35397 1.00000
O47 O 0.50287 0.08458 0.35397 1.00000
O48 O 0.99713 0.58458 0.64603 1.00000
