Li32Mn3Cr13O48
Alexandria ALEXAlex-ID: agm005262103 · 空间群: P1 (#1)
基础信息
化学式
Li32Mn3Cr13O48
Alex-ID
agm005262103
元素数
4
位点数
96
空间群
P1 (#1)
晶系
triclinic
体积
844.51
ų
晶胞参数 a
5.0326
Å
晶胞参数 b
8.7253
Å
晶胞参数 c
19.4799
Å
α 角
97.76
°
β 角
94.86
°
γ 角
89.24
°
组成
元素组成（原子分数）
组成信息
化学式
Li32Mn3Cr13O48
Li
32.00 · 33.3%
Mn
3.00 · 3.1%
Cr
13.00 · 13.5%
O
48.00 · 50.0%
能量与稳定性
凸包上方能量
0.1540
eV/atom
形成能
-2.2176
eV/atom
校正后总能量
-664.7354
eV
原始总能量
-599.8140
eV
电子结构
间接带隙
1.0099
eV
直接带隙
1.0099
eV
费米能级态密度
-0.0535
总磁矩
-34.9998
μB
其他信息
原型 ID
A3B13C32D48_0_spg1
分解产物
Li3CrO4 LiCrO2 Li24Mn11CrO36
计算时间
2023-04-30 09:27:07.393403
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: agm005262103).
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 agm005262103
data_agm005262103
_cell_length_a 5.03262
_cell_length_b 8.72532
_cell_length_c 19.47993
_cell_angle_alpha 97.76113
_cell_angle_beta 94.85670
_cell_angle_gamma 89.23552
_cell_volume 844.50687
_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 0.98951 0.16991 0.24991 1.00000
Li2 Li 0.87361 0.37553 0.37484 1.00000
Li3 Li 0.74562 0.24931 0.00120 1.00000
Li4 Li 0.74706 0.92290 0.99955 1.00000
Li5 Li 0.99331 0.16937 0.74935 1.00000
Li6 Li 0.76410 0.57848 0.49996 1.00000
Li7 Li 0.87233 0.37493 0.87443 1.00000
Li8 Li 0.74491 0.24908 0.50136 1.00000
Li9 Li 0.74508 0.92109 0.49908 1.00000
Li10 Li 0.62772 0.12681 0.12418 1.00000
Li11 Li 0.76348 0.57850 0.00043 1.00000
Li12 Li 0.51572 0.33098 0.24991 1.00000
Li13 Li 0.62453 0.12789 0.62460 1.00000
Li14 Li 0.49590 0.00282 0.25085 1.00000
Li15 Li 0.48916 0.66794 0.24914 1.00000
Li16 Li 0.50956 0.32668 0.74892 1.00000
Li17 Li 0.37138 0.87644 0.37530 1.00000
Li18 Li 0.49793 0.00365 0.75061 1.00000
Li19 Li 0.25525 0.74791 0.99886 1.00000
Li20 Li 0.49017 0.67013 0.74982 1.00000
Li21 Li 0.23655 0.42193 0.00034 1.00000
Li22 Li 0.37087 0.87608 0.87531 1.00000
Li23 Li 0.25751 0.07924 0.50072 1.00000
Li24 Li 0.25531 0.74878 0.49927 1.00000
Li25 Li 0.12249 0.62285 0.12568 1.00000
Li26 Li 0.24001 0.42079 0.50075 1.00000
Li27 Li 0.01049 0.82979 0.25104 1.00000
Li28 Li 0.25315 0.07613 0.99963 1.00000
Li29 Li 0.12080 0.62345 0.62557 1.00000
Li30 Li 0.99980 0.50157 0.24891 1.00000
Li31 Li 0.01078 0.83010 0.75144 1.00000
Li32 Li 0.99546 0.50166 0.74890 1.00000
Mn1 Mn 0.87581 0.04154 0.37476 1.00000
Mn2 Mn 0.87468 0.04127 0.87474 1.00000
Mn3 Mn 0.12372 0.28930 0.62400 1.00000
Cr1 Cr 0.87189 0.71214 0.37601 1.00000
Cr2 Cr 0.87086 0.71166 0.87601 1.00000
Cr3 Cr 0.62914 0.79805 0.12647 1.00000
Cr4 Cr 0.61963 0.46207 0.12534 1.00000
Cr5 Cr 0.63169 0.79827 0.62681 1.00000
Cr6 Cr 0.61581 0.46008 0.62455 1.00000
Cr7 Cr 0.38317 0.53967 0.37491 1.00000
Cr8 Cr 0.36479 0.20868 0.37427 1.00000
Cr9 Cr 0.38236 0.53913 0.87473 1.00000
Cr10 Cr 0.36385 0.20830 0.87441 1.00000
Cr11 Cr 0.12209 0.95168 0.12376 1.00000
Cr12 Cr 0.13051 0.28745 0.12443 1.00000
Cr13 Cr 0.12662 0.95357 0.62509 1.00000
O1 O 0.96191 0.10307 0.06847 1.00000
O2 O 0.93909 0.78739 0.06898 1.00000
O3 O 0.92619 0.42787 0.06799 1.00000
O4 O 0.96397 0.10779 0.56951 1.00000
O5 O 0.81202 0.96226 0.18132 1.00000
O6 O 0.82423 0.32218 0.18167 1.00000
O7 O 0.94019 0.79023 0.56930 1.00000
O8 O 0.92736 0.42788 0.56775 1.00000
O9 O 0.78769 0.64663 0.18184 1.00000
O10 O 0.71704 0.85732 0.31989 1.00000
O11 O 0.81407 0.96222 0.68185 1.00000
O12 O 0.82386 0.32278 0.68148 1.00000
O13 O 0.67096 0.53496 0.31890 1.00000
O14 O 0.67749 0.17830 0.31803 1.00000
O15 O 0.78492 0.64557 0.68182 1.00000
O16 O 0.71600 0.85697 0.81988 1.00000
O17 O 0.46964 0.60743 0.06994 1.00000
O18 O 0.58320 0.71555 0.43182 1.00000
O19 O 0.57475 0.07351 0.43149 1.00000
O20 O 0.66965 0.53464 0.81866 1.00000
O21 O 0.67676 0.17812 0.81819 1.00000
O22 O 0.43439 0.92229 0.06683 1.00000
O23 O 0.41838 0.28507 0.06815 1.00000
O24 O 0.53197 0.39702 0.43153 1.00000
O25 O 0.47203 0.60735 0.56956 1.00000
O26 O 0.58223 0.71495 0.93175 1.00000
O27 O 0.57367 0.07338 0.93158 1.00000
O28 O 0.31690 0.82724 0.18345 1.00000
O29 O 0.33112 0.46512 0.18140 1.00000
O30 O 0.43574 0.92231 0.56723 1.00000
O31 O 0.42245 0.28311 0.56794 1.00000
O32 O 0.53059 0.39683 0.93163 1.00000
O33 O 0.28177 0.14235 0.17979 1.00000
O34 O 0.21835 0.35222 0.31784 1.00000
O35 O 0.31790 0.82682 0.68375 1.00000
O36 O 0.32301 0.46161 0.68016 1.00000
O37 O 0.17585 0.67700 0.31844 1.00000
O38 O 0.17305 0.03258 0.31804 1.00000
O39 O 0.28603 0.14189 0.68020 1.00000
O40 O 0.21758 0.35172 0.81790 1.00000
O41 O 0.07412 0.57191 0.43195 1.00000
O42 O 0.07309 0.21283 0.42994 1.00000
O43 O 0.17476 0.67645 0.81828 1.00000
O44 O 0.17239 0.03225 0.81828 1.00000
O45 O 0.04071 0.89702 0.43186 1.00000
O46 O 0.07307 0.57142 0.93182 1.00000
O47 O 0.07158 0.21267 0.93006 1.00000
O48 O 0.04011 0.89632 0.93170 1.00000
