FeP4O11
Alexandria ALEXAlex-ID: agm005238772 · 空间群: P2_1/c (#14)
基础信息
化学式
FeP4O11
Alex-ID
agm005238772
元素数
3
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
906.50
ų
晶胞参数 a
12.5994
Å
晶胞参数 b
8.3829
Å
晶胞参数 c
11.4360
Å
α 角
48.63
°
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
FeP4O11
Fe
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
0.0007
eV/atom
形成能
-2.5040
eV/atom
校正后总能量
-498.8231
eV
原始总能量
-456.9903
eV
电子结构
间接带隙
3.4251
eV
直接带隙
3.4251
eV
费米能级态密度
0.0000
总磁矩
16.0000
μB
其他信息
原型 ID
AB4C11_0_spg14
分解产物
FeP4O11
计算时间
2024-10-14 18:27:28
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: agm005238772).
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 agm005238772
data_agm005238772
_cell_length_a 12.59936
_cell_length_b 8.38289
_cell_length_c 11.43604
_cell_angle_alpha 48.63332
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 906.49655
_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
Fe1 Fe 0.46735 0.49344 0.73690 1.00000
Fe2 Fe 0.96735 0.50656 0.76310 1.00000
Fe3 Fe 0.03265 0.49344 0.23690 1.00000
Fe4 Fe 0.53265 0.50656 0.26310 1.00000
P1 P 0.21149 0.50163 0.60512 1.00000
P2 P 0.16441 0.85151 0.26711 1.00000
P3 P 0.49688 0.83912 0.33973 1.00000
P4 P 0.84674 0.85054 0.39507 1.00000
P5 P 0.34674 0.14946 0.10493 1.00000
P6 P 0.99688 0.16088 0.16027 1.00000
P7 P 0.71149 0.49837 0.89488 1.00000
P8 P 0.66441 0.14849 0.23289 1.00000
P9 P 0.33559 0.85151 0.76711 1.00000
P10 P 0.28851 0.50163 0.10512 1.00000
P11 P 0.00312 0.83912 0.83973 1.00000
P12 P 0.65326 0.85054 0.89507 1.00000
P13 P 0.15326 0.14946 0.60493 1.00000
P14 P 0.50312 0.16088 0.66027 1.00000
P15 P 0.83559 0.14849 0.73289 1.00000
P16 P 0.78851 0.49837 0.39488 1.00000
O1 O 0.89800 0.27173 0.75718 1.00000
O2 O 0.47007 0.71497 0.29353 1.00000
O3 O 0.78154 0.67299 0.41658 1.00000
O4 O 0.10400 0.49987 0.65895 1.00000
O5 O 0.30984 0.47510 0.68680 1.00000
O6 O 0.41428 0.21940 0.97391 1.00000
O7 O 0.22977 0.72036 0.42360 1.00000
O8 O 0.25475 0.99115 0.13697 1.00000
O9 O 0.90556 0.97378 0.23380 1.00000
O10 O 0.60012 0.98722 0.23248 1.00000
O11 O 0.51474 0.74887 0.50164 1.00000
O12 O 0.01474 0.25113 0.99836 1.00000
O13 O 0.10012 0.01278 0.26752 1.00000
O14 O 0.91428 0.78060 0.52609 1.00000
O15 O 0.80984 0.52490 0.81320 1.00000
O16 O 0.40556 0.02622 0.26620 1.00000
O17 O 0.60400 0.50013 0.84105 1.00000
O18 O 0.75475 0.00885 0.36303 1.00000
O19 O 0.72977 0.27964 0.07640 1.00000
O20 O 0.28154 0.32701 0.08342 1.00000
O21 O 0.39800 0.72827 0.74282 1.00000
O22 O 0.02993 0.71497 0.79353 1.00000
O23 O 0.97007 0.28503 0.20647 1.00000
O24 O 0.60200 0.27173 0.25718 1.00000
O25 O 0.71846 0.67299 0.91658 1.00000
O26 O 0.27023 0.72036 0.92360 1.00000
O27 O 0.24525 0.99115 0.63697 1.00000
O28 O 0.39600 0.49987 0.15895 1.00000
O29 O 0.59444 0.97378 0.73380 1.00000
O30 O 0.19016 0.47510 0.18680 1.00000
O31 O 0.08572 0.21940 0.47391 1.00000
O32 O 0.89988 0.98722 0.73248 1.00000
O33 O 0.98526 0.74887 0.00164 1.00000
O34 O 0.48526 0.25113 0.49836 1.00000
O35 O 0.39988 0.01278 0.76752 1.00000
O36 O 0.09444 0.02622 0.76620 1.00000
O37 O 0.74525 0.00885 0.86303 1.00000
O38 O 0.77023 0.27964 0.57640 1.00000
O39 O 0.58572 0.78060 0.02609 1.00000
O40 O 0.69016 0.52490 0.31320 1.00000
O41 O 0.89600 0.50013 0.34105 1.00000
O42 O 0.21846 0.32701 0.58342 1.00000
O43 O 0.52993 0.28503 0.70647 1.00000
O44 O 0.10200 0.72827 0.24282 1.00000
