LiFeBO3
Alexandria ALEXAlex-ID: agm005228271 · 空间群: P2_1/c (#14)
基础信息
化学式
LiFeBO3
Alex-ID
agm005228271
元素数
4
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
977.88
ų
晶胞参数 a
8.9810
Å
晶胞参数 b
10.4031
Å
晶胞参数 c
10.4707
Å
α 角
88.38
°
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
LiFeBO3
Li
16.00 · 16.7%
Fe
16.00 · 16.7%
B
16.00 · 16.7%
O
48.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.3990
eV/atom
校正后总能量
-741.1658
eV
原始总能量
-663.7279
eV
电子结构
间接带隙
3.1287
eV
直接带隙
3.1295
eV
费米能级态密度
0.0000
总磁矩
64.0002
μB
其他信息
原型 ID
ABCD3_115_spg14
分解产物
LiFeBO3
计算时间
2023-04-30 19:07:10.131988
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: agm005228271).
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 agm005228271
data_agm005228271
_cell_length_a 8.98102
_cell_length_b 10.40306
_cell_length_c 10.47069
_cell_angle_alpha 88.37547
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 977.88427
_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
Li1 Li 0.76550 0.66359 0.54251 1.00000
Li2 Li 0.73450 0.16359 0.54251 1.00000
Li3 Li 0.26550 0.83641 0.45749 1.00000
Li4 Li 0.23450 0.33641 0.45749 1.00000
Li5 Li 0.24504 0.58932 0.29367 1.00000
Li6 Li 0.25496 0.08932 0.29367 1.00000
Li7 Li 0.75891 0.83682 0.20766 1.00000
Li8 Li 0.74109 0.33682 0.20766 1.00000
Li9 Li 0.74383 0.58761 0.04623 1.00000
Li10 Li 0.75617 0.08761 0.04623 1.00000
Li11 Li 0.24383 0.91239 0.95377 1.00000
Li12 Li 0.25617 0.41239 0.95377 1.00000
Li13 Li 0.25891 0.66318 0.79234 1.00000
Li14 Li 0.24109 0.16318 0.79234 1.00000
Li15 Li 0.74504 0.91068 0.70633 1.00000
Li16 Li 0.75496 0.41068 0.70633 1.00000
Fe1 Fe 0.09390 0.61642 0.54655 1.00000
Fe2 Fe 0.40610 0.11642 0.54655 1.00000
Fe3 Fe 0.59390 0.88358 0.45345 1.00000
Fe4 Fe 0.90610 0.38358 0.45345 1.00000
Fe5 Fe 0.57714 0.62502 0.29973 1.00000
Fe6 Fe 0.92286 0.12502 0.29973 1.00000
Fe7 Fe 0.09037 0.87464 0.20764 1.00000
Fe8 Fe 0.40963 0.37464 0.20764 1.00000
Fe9 Fe 0.08086 0.63180 0.04530 1.00000
Fe10 Fe 0.41914 0.13180 0.04530 1.00000
Fe11 Fe 0.58086 0.86820 0.95470 1.00000
Fe12 Fe 0.91914 0.36820 0.95470 1.00000
Fe13 Fe 0.59037 0.62536 0.79236 1.00000
Fe14 Fe 0.90963 0.12536 0.79236 1.00000
Fe15 Fe 0.07714 0.87498 0.70027 1.00000
Fe16 Fe 0.42286 0.37498 0.70027 1.00000
B1 B 0.42216 0.62944 0.54300 1.00000
B2 B 0.07784 0.12944 0.54300 1.00000
B3 B 0.92216 0.87056 0.45700 1.00000
B4 B 0.57784 0.37056 0.45700 1.00000
B5 B 0.91758 0.63111 0.29240 1.00000
B6 B 0.58242 0.13111 0.29240 1.00000
B7 B 0.41918 0.88095 0.20927 1.00000
B8 B 0.08082 0.38095 0.20927 1.00000
B9 B 0.41651 0.62013 0.03979 1.00000
B10 B 0.08349 0.12013 0.03979 1.00000
B11 B 0.91651 0.87987 0.96021 1.00000
B12 B 0.58349 0.37987 0.96021 1.00000
B13 B 0.91918 0.61905 0.79073 1.00000
B14 B 0.58082 0.11905 0.79073 1.00000
B15 B 0.41758 0.86889 0.70760 1.00000
B16 B 0.08242 0.36889 0.70760 1.00000
O1 O 0.41382 0.90815 0.57878 1.00000
O2 O 0.08618 0.40815 0.57878 1.00000
O3 O 0.79542 0.85897 0.53308 1.00000
O4 O 0.70458 0.35897 0.53308 1.00000
O5 O 0.06017 0.84133 0.51159 1.00000
O6 O 0.43983 0.34133 0.51159 1.00000
O7 O 0.56017 0.65867 0.48841 1.00000
O8 O 0.93983 0.15867 0.48841 1.00000
O9 O 0.29542 0.64103 0.46692 1.00000
O10 O 0.20458 0.14103 0.46692 1.00000
O11 O 0.91382 0.59185 0.42122 1.00000
O12 O 0.58618 0.09185 0.42122 1.00000
O13 O 0.90995 0.90764 0.32892 1.00000
O14 O 0.59005 0.40764 0.32892 1.00000
O15 O 0.29273 0.89515 0.28454 1.00000
O16 O 0.20727 0.39515 0.28454 1.00000
O17 O 0.55175 0.84061 0.26625 1.00000
O18 O 0.94825 0.34061 0.26625 1.00000
O19 O 0.05583 0.66158 0.23548 1.00000
O20 O 0.44417 0.16158 0.23548 1.00000
O21 O 0.78956 0.64321 0.22084 1.00000
O22 O 0.71044 0.14321 0.22084 1.00000
O23 O 0.41412 0.58819 0.17016 1.00000
O24 O 0.08588 0.08819 0.17016 1.00000
O25 O 0.41253 0.91112 0.07942 1.00000
O26 O 0.08747 0.41112 0.07942 1.00000
O27 O 0.78952 0.89236 0.03318 1.00000
O28 O 0.71048 0.39236 0.03318 1.00000
O29 O 0.05096 0.84041 0.01688 1.00000
O30 O 0.44904 0.34041 0.01688 1.00000
O31 O 0.55096 0.65959 0.98312 1.00000
O32 O 0.94904 0.15959 0.98312 1.00000
O33 O 0.28952 0.60764 0.96682 1.00000
O34 O 0.21048 0.10764 0.96682 1.00000
O35 O 0.91253 0.58888 0.92058 1.00000
O36 O 0.58747 0.08888 0.92058 1.00000
O37 O 0.91412 0.91181 0.82984 1.00000
O38 O 0.58588 0.41181 0.82984 1.00000
O39 O 0.28956 0.85679 0.77916 1.00000
O40 O 0.21044 0.35679 0.77916 1.00000
O41 O 0.55583 0.83842 0.76452 1.00000
O42 O 0.94417 0.33842 0.76452 1.00000
O43 O 0.05175 0.65939 0.73375 1.00000
O44 O 0.44825 0.15939 0.73375 1.00000
O45 O 0.79273 0.60485 0.71546 1.00000
O46 O 0.70727 0.10485 0.71546 1.00000
O47 O 0.40995 0.59236 0.67108 1.00000
O48 O 0.09005 0.09236 0.67108 1.00000
