La20S29O
Alexandria ALEXAlex-ID: agm005242250 · 空间群: I-4c2 (#120)
基础信息
化学式
La20S29O
Alex-ID
agm005242250
元素数
3
位点数
100
空间群
I-4c2 (#120)
晶系
tetragonal
体积
2,486.18
ų
晶胞参数 a
15.0512
Å
晶胞参数 b
15.0512
Å
晶胞参数 c
15.0512
Å
α 角
62.24
°
β 角
62.24
°
γ 角
93.92
°
组成
元素组成（原子分数）
组成信息
化学式
La20S29O
La
40.00 · 40.0%
S
58.00 · 58.0%
O
2.00 · 2.0%
能量与稳定性
凸包上方能量
0.0022
eV/atom
形成能
-2.6515
eV/atom
校正后总能量
-711.5602
eV
原始总能量
-671.6749
eV
电子结构
间接带隙
1.9585
eV
直接带隙
1.9585
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB20C29_0_spg122
分解产物
La10S14O La2S3
计算时间
2023-05-04 22:55:09.225861
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: agm005242250).
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 agm005242250
data_agm005242250
_cell_length_a 15.05115
_cell_length_b 15.05115
_cell_length_c 15.05115
_cell_angle_alpha 62.23614
_cell_angle_beta 62.23614
_cell_angle_gamma 93.91881
_cell_volume 2486.18261
_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
La1 La 0.17571 0.57617 0.83982 1.00000
La2 La 0.67571 0.51553 0.40046 1.00000
La3 La 0.57548 0.16670 0.34974 1.00000
La4 La 0.07548 0.42521 0.59122 1.00000
La5 La 0.83330 0.42452 0.15026 1.00000
La6 La 0.33330 0.48356 0.59122 1.00000
La7 La 0.42383 0.82429 0.66018 1.00000
La8 La 0.92383 0.58401 0.40046 1.00000
La9 La 0.41599 0.07617 0.09954 1.00000
La10 La 0.91599 0.01553 0.66018 1.00000
La11 La 0.51644 0.66670 0.90878 1.00000
La12 La 0.01644 0.92521 0.15026 1.00000
La13 La 0.57479 0.92452 0.90878 1.00000
La14 La 0.07479 0.98356 0.34974 1.00000
La15 La 0.48447 0.32429 0.09954 1.00000
La16 La 0.98447 0.08401 0.83982 1.00000
La17 La 0.26192 0.01192 0.47617 1.00000
La18 La 0.76192 0.23808 0.75000 1.00000
La19 La 0.01521 0.26521 0.96959 1.00000
La20 La 0.51521 0.48479 0.25000 1.00000
La21 La 0.73479 0.98479 0.53041 1.00000
La22 La 0.23479 0.76521 0.25000 1.00000
La23 La 0.98808 0.73808 0.02383 1.00000
La24 La 0.48808 0.51192 0.75000 1.00000
La25 La 0.40398 0.81545 0.38546 1.00000
La26 La 0.90398 0.28944 0.41147 1.00000
La27 La 0.81750 0.42806 0.87126 1.00000
La28 La 0.31750 0.18876 0.61056 1.00000
La29 La 0.57194 0.18250 0.62874 1.00000
La30 La 0.07194 0.70068 0.61056 1.00000
La31 La 0.18455 0.59602 0.11454 1.00000
La32 La 0.68455 0.79909 0.41147 1.00000
La33 La 0.20091 0.31545 0.08853 1.00000
La34 La 0.70091 0.78944 0.11454 1.00000
La35 La 0.29932 0.92806 0.88944 1.00000
La36 La 0.79932 0.68876 0.62874 1.00000
La37 La 0.81124 0.68250 0.88944 1.00000
La38 La 0.31124 0.20068 0.87126 1.00000
La39 La 0.71056 0.09602 0.08853 1.00000
La40 La 0.21056 0.29909 0.38546 1.00000
S1 S 0.20751 0.74792 0.88801 1.00000
S2 S 0.70751 0.59552 0.54040 1.00000
S3 S 0.74038 0.20696 0.39424 1.00000
S4 S 0.24038 0.63462 0.46658 1.00000
S5 S 0.79304 0.25962 0.10576 1.00000
S6 S 0.29304 0.39880 0.46658 1.00000
S7 S 0.25208 0.79249 0.61199 1.00000
S8 S 0.75208 0.36407 0.54040 1.00000
S9 S 0.63593 0.24792 0.95960 1.00000
S10 S 0.13593 0.09552 0.61199 1.00000
S11 S 0.60120 0.70696 0.03342 1.00000
S12 S 0.10120 0.13462 0.10576 1.00000
S13 S 0.36538 0.75962 0.03342 1.00000
S14 S 0.86538 0.89880 0.39424 1.00000
S15 S 0.40448 0.29249 0.95960 1.00000
S16 S 0.90448 0.86407 0.88801 1.00000
S17 S 0.02809 0.88728 0.59230 1.00000
S18 S 0.52809 0.12038 0.85920 1.00000
S19 S 0.89490 0.03997 0.07695 1.00000
S20 S 0.39490 0.47184 0.14507 1.00000
S21 S 0.96003 0.10510 0.42305 1.00000
S22 S 0.46003 0.88309 0.14507 1.00000
S23 S 0.11272 0.97191 0.90770 1.00000
S24 S 0.61272 0.52042 0.85920 1.00000
S25 S 0.47958 0.38728 0.64080 1.00000
S26 S 0.97958 0.62038 0.90770 1.00000
S27 S 0.11691 0.53997 0.35493 1.00000
S28 S 0.61691 0.97184 0.42305 1.00000
S29 S 0.52816 0.60510 0.35493 1.00000
S30 S 0.02816 0.38309 0.07695 1.00000
S31 S 0.87962 0.47191 0.64080 1.00000
S32 S 0.37962 0.02042 0.59230 1.00000
S33 S 0.43226 0.66696 0.58489 1.00000
S34 S 0.93226 0.51716 0.23470 1.00000
S35 S 0.67177 0.43853 0.07910 1.00000
S36 S 0.17177 0.25087 0.76676 1.00000
S37 S 0.56147 0.32823 0.42090 1.00000
S38 S 0.06147 0.48237 0.76676 1.00000
S39 S 0.33304 0.56774 0.91511 1.00000
S40 S 0.83304 0.74815 0.23470 1.00000
S41 S 0.25185 0.16696 0.26530 1.00000
S42 S 0.75185 0.01716 0.91511 1.00000
S43 S 0.51763 0.93853 0.73324 1.00000
S44 S 0.01763 0.75087 0.42090 1.00000
S45 S 0.74913 0.82823 0.73324 1.00000
S46 S 0.24913 0.98237 0.07910 1.00000
S47 S 0.48284 0.06774 0.26530 1.00000
S48 S 0.98284 0.24815 0.58489 1.00000
S49 S 0.59836 0.74570 0.65732 1.00000
S50 S 0.09836 0.75568 0.14734 1.00000
S51 S 0.75430 0.59698 0.14734 1.00000
S52 S 0.25430 0.40164 0.84268 1.00000
S53 S 0.40302 0.24570 0.35266 1.00000
S54 S 0.90302 0.25568 0.84268 1.00000
S55 S 0.74432 0.09698 0.65732 1.00000
S56 S 0.24432 0.90164 0.35266 1.00000
S57 S 0.62500 0.87500 0.25000 1.00000
S58 S 0.12500 0.37500 0.25000 1.00000
O1 O 0.87500 0.62500 0.75000 1.00000
O2 O 0.37500 0.12500 0.75000 1.00000
