PrP5O14
Alexandria ALEXAlex-ID: agm005288183 · 空间群: Pmna (#53)
基础信息
化学式
PrP5O14
Alex-ID
agm005288183
元素数
3
位点数
80
空间群
Pmna (#53)
晶系
orthorhombic
体积
1,088.22
ų
晶胞参数 a
9.2064
Å
晶胞参数 b
8.9294
Å
晶胞参数 c
13.2375
Å
α 角
89.94
°
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
PrP5O14
Pr
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
能量与稳定性
凸包上方能量
0.0008
eV/atom
形成能
-2.8248
eV/atom
校正后总能量
-630.9798
eV
原始总能量
-591.6515
eV
电子结构
间接带隙
5.4399
eV
直接带隙
5.4399
eV
费米能级态密度
0.0000
总磁矩
-0.0009
μB
其他信息
原型 ID
AB5C14_0_spg53
分解产物
PrP5O14
计算时间
2023-02-24 11:07:48.286277
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: agm005288183).
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 agm005288183
data_agm005288183
_cell_length_a 9.20645
_cell_length_b 8.92938
_cell_length_c 13.23747
_cell_angle_alpha 89.93846
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1088.22355
_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
Pr1 Pr 0.68795 0.77779 0.00016 1.00000
Pr2 Pr 0.18795 0.22221 0.49984 1.00000
Pr3 Pr 0.31205 0.22221 0.99984 1.00000
Pr4 Pr 0.81205 0.77779 0.50016 1.00000
P1 P 0.50034 0.50081 0.82370 1.00000
P2 P 0.00034 0.49919 0.67630 1.00000
P3 P 0.49966 0.49919 0.17630 1.00000
P4 P 0.99966 0.50081 0.32370 1.00000
P5 P 0.45187 0.73825 0.66354 1.00000
P6 P 0.95187 0.26175 0.83646 1.00000
P7 P 0.54813 0.26175 0.33646 1.00000
P8 P 0.04813 0.73825 0.16354 1.00000
P9 P 0.25307 0.81499 0.99999 1.00000
P10 P 0.75307 0.18501 0.50001 1.00000
P11 P 0.74693 0.18501 0.00001 1.00000
P12 P 0.24693 0.81499 0.49999 1.00000
P13 P 0.54869 0.26387 0.66334 1.00000
P14 P 0.04869 0.73613 0.83666 1.00000
P15 P 0.45131 0.73613 0.33666 1.00000
P16 P 0.95131 0.26387 0.16334 1.00000
P17 P 0.50053 0.00100 0.79599 1.00000
P18 P 0.00053 0.99900 0.70401 1.00000
P19 P 0.49947 0.99900 0.20401 1.00000
P20 P 0.99947 0.00100 0.29599 1.00000
O1 O 0.38334 0.41939 0.87859 1.00000
O2 O 0.88334 0.58061 0.62141 1.00000
O3 O 0.61666 0.58061 0.12141 1.00000
O4 O 0.11666 0.41939 0.37859 1.00000
O5 O 0.61775 0.58027 0.87938 1.00000
O6 O 0.11775 0.41973 0.62062 1.00000
O7 O 0.38225 0.41973 0.12062 1.00000
O8 O 0.88225 0.58027 0.37938 1.00000
O9 O 0.41869 0.61498 0.74586 1.00000
O10 O 0.91869 0.38502 0.75414 1.00000
O11 O 0.58131 0.38502 0.25414 1.00000
O12 O 0.08131 0.61498 0.24586 1.00000
O13 O 0.59422 0.72692 0.61275 1.00000
O14 O 0.09422 0.27308 0.88725 1.00000
O15 O 0.40578 0.27308 0.38725 1.00000
O16 O 0.90578 0.72692 0.11275 1.00000
O17 O 0.31432 0.71671 0.59406 1.00000
O18 O 0.81432 0.28329 0.90594 1.00000
O19 O 0.68568 0.28329 0.40594 1.00000
O20 O 0.41196 0.78647 0.00007 1.00000
O21 O 0.18568 0.71671 0.09406 1.00000
O22 O 0.68896 0.03168 0.50069 1.00000
O23 O 0.81104 0.03168 0.00069 1.00000
O24 O 0.31104 0.96832 0.49931 1.00000
O25 O 0.88549 0.91381 0.34953 1.00000
O26 O 0.38549 0.08619 0.15047 1.00000
O27 O 0.11451 0.08619 0.65047 1.00000
O28 O 0.61451 0.91381 0.84953 1.00000
O29 O 0.88545 0.91317 0.65075 1.00000
O30 O 0.38545 0.08683 0.84925 1.00000
O31 O 0.11455 0.08683 0.34925 1.00000
O32 O 0.61455 0.91317 0.15075 1.00000
O33 O 0.91373 0.11151 0.21840 1.00000
O34 O 0.41373 0.88849 0.28160 1.00000
O35 O 0.08627 0.88849 0.78160 1.00000
O36 O 0.58627 0.11151 0.71840 1.00000
O37 O 0.08348 0.89262 0.21634 1.00000
O38 O 0.58348 0.10738 0.28366 1.00000
O39 O 0.91652 0.10738 0.78366 1.00000
O40 O 0.41652 0.89262 0.71634 1.00000
O41 O 0.09423 0.27191 0.11306 1.00000
O42 O 0.59423 0.72809 0.38694 1.00000
O43 O 0.90577 0.72809 0.88694 1.00000
O44 O 0.40577 0.27191 0.61306 1.00000
O45 O 0.81458 0.28502 0.09301 1.00000
O46 O 0.31458 0.71498 0.40699 1.00000
O47 O 0.18542 0.71498 0.90699 1.00000
O48 O 0.68542 0.28502 0.59301 1.00000
O49 O 0.91862 0.39005 0.24355 1.00000
O50 O 0.41862 0.60995 0.25645 1.00000
O51 O 0.08138 0.60995 0.75645 1.00000
O52 O 0.58138 0.39005 0.74355 1.00000
O53 O 0.08804 0.78647 0.50007 1.00000
O54 O 0.58804 0.21353 0.99993 1.00000
O55 O 0.91196 0.21353 0.49993 1.00000
O56 O 0.18896 0.96832 0.99931 1.00000
