Li32Ti13Cr3O48
Alexandria ALEXAlex-ID: agm005262907 · 空间群: P1 (#1)
基础信息
化学式
Li32Ti13Cr3O48
Alex-ID
agm005262907
元素数
4
位点数
96
空间群
P1 (#1)
晶系
triclinic
体积
869.18
ų
晶胞参数 a
5.0833
Å
晶胞参数 b
8.8370
Å
晶胞参数 c
19.6193
Å
α 角
98.31
°
β 角
94.62
°
γ 角
89.90
°
组成
元素组成（原子分数）
组成信息
化学式
Li32Ti13Cr3O48
Li
32.00 · 33.3%
Ti
13.00 · 13.5%
Cr
3.00 · 3.1%
O
48.00 · 50.0%
能量与稳定性
凸包上方能量
0.0063
eV/atom
形成能
-2.8385
eV/atom
校正后总能量
-703.2355
eV
原始总能量
-663.4866
eV
电子结构
间接带隙
1.4500
eV
直接带隙
1.4807
eV
费米能级态密度
-0.0005
总磁矩
5.8300
μB
其他信息
原型 ID
A3B13C32D48_7_spg1
分解产物
Li2TiO3 Li3CrO4 LiCrO2
计算时间
2024-10-18 08:50:42
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: agm005262907).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005262907
data_agm005262907
_cell_length_a 5.08328
_cell_length_b 8.83696
_cell_length_c 19.61933
_cell_angle_alpha 98.31075
_cell_angle_beta 94.62283
_cell_angle_gamma 89.89822
_cell_volume 869.17831
_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 0.98999 0.16869 0.25074 1.00000
Li2 Li 0.87362 0.37690 0.37437 1.00000
Li3 Li 0.75637 0.24762 0.99963 1.00000
Li4 Li 0.73728 0.91614 0.99896 1.00000
Li5 Li 0.99261 0.17208 0.75012 1.00000
Li6 Li 0.75758 0.57803 0.49789 1.00000
Li7 Li 0.87683 0.37709 0.87510 1.00000
Li8 Li 0.75781 0.24907 0.50041 1.00000
Li9 Li 0.73653 0.91666 0.49890 1.00000
Li10 Li 0.62578 0.12462 0.12487 1.00000
Li11 Li 0.76533 0.58202 0.99979 1.00000
Li12 Li 0.51118 0.32934 0.24916 1.00000
Li13 Li 0.62528 0.12645 0.62542 1.00000
Li14 Li 0.49629 0.00199 0.24946 1.00000
Li15 Li 0.49346 0.66969 0.24976 1.00000
Li16 Li 0.50324 0.32663 0.74897 1.00000
Li17 Li 0.37491 0.87424 0.37536 1.00000
Li18 Li 0.50057 0.99981 0.75003 1.00000
Li19 Li 0.24445 0.75012 0.00048 1.00000
Li20 Li 0.49664 0.67383 0.75091 1.00000
Li21 Li 0.23893 0.42007 0.00083 1.00000
Li22 Li 0.37522 0.87388 0.87487 1.00000
Li23 Li 0.26545 0.08385 0.50224 1.00000
Li24 Li 0.23805 0.75301 0.50012 1.00000
Li25 Li 0.12521 0.62499 0.12538 1.00000
Li26 Li 0.23585 0.41898 0.50010 1.00000
Li27 Li 0.01170 0.82926 0.25035 1.00000
Li28 Li 0.26539 0.08371 0.00129 1.00000
Li29 Li 0.12261 0.62310 0.62465 1.00000
Li30 Li 0.98931 0.50302 0.24995 1.00000
Li31 Li 0.00719 0.82838 0.75000 1.00000
Li32 Li 0.99991 0.50021 0.74999 1.00000
Ti1 Ti 0.88908 0.04100 0.37755 1.00000
Ti2 Ti 0.86612 0.03907 0.87212 1.00000
Ti3 Ti 0.62660 0.79142 0.12667 1.00000
Ti4 Ti 0.62284 0.45778 0.12261 1.00000
Ti5 Ti 0.63370 0.79163 0.62378 1.00000
Ti6 Ti 0.61718 0.45894 0.62251 1.00000
Ti7 Ti 0.36842 0.53963 0.37173 1.00000
Ti8 Ti 0.38476 0.20874 0.37572 1.00000
Ti9 Ti 0.38335 0.54147 0.87750 1.00000
Ti10 Ti 0.36553 0.20837 0.87558 1.00000
Ti11 Ti 0.12229 0.95844 0.12331 1.00000
Ti12 Ti 0.12703 0.29206 0.12740 1.00000
Ti13 Ti 0.13347 0.96124 0.62831 1.00000
Cr1 Cr 0.86553 0.71011 0.37523 1.00000
Cr2 Cr 0.88225 0.70939 0.87458 1.00000
Cr3 Cr 0.11820 0.29095 0.62537 1.00000
O1 O 0.96405 0.10594 0.06842 1.00000
O2 O 0.92957 0.78454 0.06832 1.00000
O3 O 0.92844 0.42711 0.06717 1.00000
O4 O 0.96655 0.11417 0.56997 1.00000
O5 O 0.82090 0.96467 0.18187 1.00000
O6 O 0.82200 0.32204 0.18283 1.00000
O7 O 0.92785 0.78680 0.56808 1.00000
O8 O 0.92351 0.42888 0.56684 1.00000
O9 O 0.78732 0.64310 0.18140 1.00000
O10 O 0.71679 0.85122 0.31954 1.00000
O11 O 0.82040 0.96582 0.68149 1.00000
O12 O 0.83006 0.32194 0.68222 1.00000
O13 O 0.67431 0.53389 0.31789 1.00000
O14 O 0.67758 0.17590 0.31739 1.00000
O15 O 0.78289 0.64357 0.68102 1.00000
O16 O 0.70925 0.85746 0.81756 1.00000
O17 O 0.46303 0.60618 0.06819 1.00000
O18 O 0.57940 0.71616 0.43080 1.00000
O19 O 0.57279 0.07271 0.43347 1.00000
O20 O 0.68302 0.53792 0.81923 1.00000
O21 O 0.67972 0.17665 0.81691 1.00000
O22 O 0.42751 0.92708 0.06704 1.00000
O23 O 0.42954 0.28430 0.06831 1.00000
O24 O 0.53398 0.39361 0.43153 1.00000
O25 O 0.46092 0.60652 0.56745 1.00000
O26 O 0.57656 0.71637 0.93059 1.00000
O27 O 0.57307 0.07181 0.93277 1.00000
O28 O 0.32303 0.82222 0.18302 1.00000
O29 O 0.32085 0.46505 0.18156 1.00000
O30 O 0.42698 0.92824 0.56723 1.00000
O31 O 0.42378 0.28364 0.56941 1.00000
O32 O 0.53871 0.39359 0.93202 1.00000
O33 O 0.28761 0.14335 0.18187 1.00000
O34 O 0.21252 0.35644 0.31801 1.00000
O35 O 0.32035 0.82348 0.68307 1.00000
O36 O 0.31706 0.46258 0.68057 1.00000
O37 O 0.17358 0.67966 0.31799 1.00000
O38 O 0.17988 0.03432 0.31874 1.00000
O39 O 0.29092 0.14287 0.68250 1.00000
O40 O 0.21648 0.35642 0.81869 1.00000
O41 O 0.06751 0.57479 0.43124 1.00000
O42 O 0.07103 0.21517 0.43217 1.00000
O43 O 0.16996 0.67842 0.81768 1.00000
O44 O 0.17957 0.03424 0.81846 1.00000
O45 O 0.03972 0.89474 0.43247 1.00000
O46 O 0.07658 0.57132 0.93291 1.00000
O47 O 0.07240 0.21339 0.93196 1.00000
O48 O 0.03353 0.88597 0.93010 1.00000
