La2Te2Mo3H2O17
Alexandria ALEXAlex-ID: agm006276715 · 空间群: P2_1/m (#11)
基础信息
化学式
La2Te2Mo3H2O17
Alex-ID
agm006276715
元素数
5
位点数
52
空间群
P2_1/m (#11)
晶系
monoclinic
体积
778.41
ų
晶胞参数 a
7.0666
Å
晶胞参数 b
7.5112
Å
晶胞参数 c
14.8689
Å
α 角
90.00
°
β 角
99.50
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
La2Te2Mo3H2O17
La
4.00 · 7.7%
Te
4.00 · 7.7%
Mo
6.00 · 11.5%
H
4.00 · 7.7%
O
34.00 · 65.4%
能量与稳定性
凸包上方能量
0.0260
eV/atom
形成能
-2.2741
eV/atom
校正后总能量
-397.0543
eV
原始总能量
-351.9904
eV
电子结构
间接带隙
1.7981
eV
直接带隙
1.8764
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B2C2D3E17_0_spg11
分解产物
La2(MoO4)3 TeO2 H2O
计算时间
2025-02-05 10:11:56
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: agm006276715).
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 agm006276715
data_agm006276715
_cell_length_a 7.06657
_cell_length_b 7.51123
_cell_length_c 14.86894
_cell_angle_alpha 90.00000
_cell_angle_beta 99.49537
_cell_angle_gamma 90.00000
_cell_volume 778.40969
_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 0.87909 0.75000 0.96325 1.00000
La2 La 0.12091 0.25000 0.03675 1.00000
La3 La 0.25283 0.75000 0.38007 1.00000
La4 La 0.74717 0.25000 0.61993 1.00000
Te1 Te 0.32041 0.75000 0.11602 1.00000
Te2 Te 0.67959 0.25000 0.88398 1.00000
Te3 Te 0.24741 0.25000 0.30956 1.00000
Te4 Te 0.75259 0.75000 0.69044 1.00000
Mo1 Mo 0.71425 0.99646 0.35938 1.00000
Mo2 Mo 0.28575 0.49646 0.64062 1.00000
Mo3 Mo 0.28575 0.00354 0.64062 1.00000
Mo4 Mo 0.71425 0.50354 0.35938 1.00000
Mo5 Mo 0.64288 0.25000 0.17100 1.00000
Mo6 Mo 0.35712 0.75000 0.82900 1.00000
H1 H 0.75361 0.64541 0.15455 1.00000
H2 H 0.24639 0.14541 0.84545 1.00000
H3 H 0.24639 0.35459 0.84545 1.00000
H4 H 0.75361 0.85459 0.15455 1.00000
O1 O 0.16063 0.93108 0.05325 1.00000
O2 O 0.83937 0.43108 0.94675 1.00000
O3 O 0.83937 0.06892 0.94675 1.00000
O4 O 0.16063 0.56892 0.05325 1.00000
O5 O 0.22483 0.75000 0.22676 1.00000
O6 O 0.77517 0.25000 0.77324 1.00000
O7 O 0.32097 0.25000 0.19440 1.00000
O8 O 0.67903 0.75000 0.80560 1.00000
O9 O 0.40166 0.05276 0.35830 1.00000
O10 O 0.59834 0.55276 0.64170 1.00000
O11 O 0.59834 0.94724 0.64170 1.00000
O12 O 0.40166 0.44724 0.35830 1.00000
O13 O 0.61596 0.75000 0.36317 1.00000
O14 O 0.38404 0.25000 0.63683 1.00000
O15 O 0.74350 0.05618 0.47567 1.00000
O16 O 0.25650 0.55618 0.52433 1.00000
O17 O 0.25650 0.94382 0.52433 1.00000
O18 O 0.74350 0.44382 0.47567 1.00000
O19 O 0.95173 0.93516 0.34980 1.00000
O20 O 0.04827 0.43516 0.65020 1.00000
O21 O 0.04827 0.06484 0.65020 1.00000
O22 O 0.95173 0.56484 0.34980 1.00000
O23 O 0.63170 0.00937 0.21462 1.00000
O24 O 0.36830 0.50937 0.78538 1.00000
O25 O 0.36830 0.99063 0.78538 1.00000
O26 O 0.63170 0.49063 0.21462 1.00000
O27 O 0.72862 0.25000 0.32352 1.00000
O28 O 0.27138 0.75000 0.67648 1.00000
O29 O 0.88325 0.25000 0.14874 1.00000
O30 O 0.11675 0.75000 0.85126 1.00000
O31 O 0.50771 0.25000 0.05920 1.00000
O32 O 0.49229 0.75000 0.94080 1.00000
O33 O 0.79164 0.75000 0.12064 1.00000
O34 O 0.20836 0.25000 0.87936 1.00000
