SmTa5O14
Alexandria ALEXAlex-ID: agm008246151 · 空间群: Pmmn (#59)
基础信息
化学式
SmTa5O14
Alex-ID
agm008246151
元素数
3
位点数
80
空间群
Pmmn (#59)
晶系
orthorhombic
体积
986.88
ų
晶胞参数 a
6.3126
Å
晶胞参数 b
7.7433
Å
晶胞参数 c
20.1897
Å
α 角
90.00
°
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
SmTa5O14
Sm
4.00 · 5.0%
Ta
20.00 · 25.0%
O
56.00 · 70.0%
能量与稳定性
凸包上方能量
0.0098
eV/atom
形成能
-3.4478
eV/atom
校正后总能量
-809.4301
eV
原始总能量
-770.1018
eV
电子结构
间接带隙
2.6755
eV
直接带隙
2.6755
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB5C14_7_spg59
分解产物
Sm3Ta17O47 SmTa3O9
计算时间
2024-09-20 20:01:47.195664
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: agm008246151).
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 agm008246151
data_agm008246151
_cell_length_a 6.31258
_cell_length_b 7.74334
_cell_length_c 20.18972
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 986.88264
_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
Sm1 Sm 0.94712 0.00000 0.26498 1.00000
Sm2 Sm 0.94712 0.00000 0.73502 1.00000
Sm3 Sm 0.05288 0.50000 0.23502 1.00000
Sm4 Sm 0.05288 0.50000 0.76498 1.00000
Ta1 Ta 0.48400 0.75134 0.50000 1.00000
Ta2 Ta 0.48400 0.24866 0.50000 1.00000
Ta3 Ta 0.51600 0.25134 0.00000 1.00000
Ta4 Ta 0.51600 0.74866 0.00000 1.00000
Ta5 Ta 0.06353 0.75203 0.09417 1.00000
Ta6 Ta 0.06353 0.24797 0.90583 1.00000
Ta7 Ta 0.93647 0.25203 0.40583 1.00000
Ta8 Ta 0.93647 0.74797 0.59417 1.00000
Ta9 Ta 0.93647 0.74797 0.40583 1.00000
Ta10 Ta 0.93647 0.25203 0.59417 1.00000
Ta11 Ta 0.06353 0.24797 0.09417 1.00000
Ta12 Ta 0.06353 0.75203 0.90583 1.00000
Ta13 Ta 0.40020 0.75203 0.32617 1.00000
Ta14 Ta 0.40020 0.24797 0.67383 1.00000
Ta15 Ta 0.59980 0.25203 0.17383 1.00000
Ta16 Ta 0.59980 0.74797 0.82617 1.00000
Ta17 Ta 0.59980 0.74797 0.17383 1.00000
Ta18 Ta 0.59980 0.25203 0.82617 1.00000
Ta19 Ta 0.40020 0.24797 0.32617 1.00000
Ta20 Ta 0.40020 0.75203 0.67383 1.00000
O1 O 0.31969 0.00000 0.31859 1.00000
O2 O 0.31969 0.00000 0.68141 1.00000
O3 O 0.68031 0.50000 0.18141 1.00000
O4 O 0.68031 0.50000 0.81859 1.00000
O5 O 0.33825 0.70595 0.22390 1.00000
O6 O 0.33825 0.29405 0.77610 1.00000
O7 O 0.66175 0.20595 0.27610 1.00000
O8 O 0.66175 0.79405 0.72390 1.00000
O9 O 0.66175 0.79405 0.27610 1.00000
O10 O 0.66175 0.20595 0.72390 1.00000
O11 O 0.33825 0.29405 0.22390 1.00000
O12 O 0.33825 0.70595 0.77610 1.00000
O13 O 0.61393 0.00000 0.16939 1.00000
O14 O 0.61393 0.00000 0.83061 1.00000
O15 O 0.38607 0.50000 0.33061 1.00000
O16 O 0.38607 0.50000 0.66939 1.00000
O17 O 0.90408 0.50000 0.40201 1.00000
O18 O 0.90408 0.50000 0.59799 1.00000
O19 O 0.09592 0.00000 0.09799 1.00000
O20 O 0.23027 0.24394 0.43415 1.00000
O21 O 0.09592 0.00000 0.90201 1.00000
O22 O 0.49957 0.00000 0.00000 1.00000
O23 O 0.76973 0.74394 0.06585 1.00000
O24 O 0.76973 0.25606 0.93415 1.00000
O25 O 0.93316 0.77059 0.81593 1.00000
O26 O 0.93316 0.22941 0.18407 1.00000
O27 O 0.06684 0.27059 0.68407 1.00000
O28 O 0.06684 0.72941 0.31593 1.00000
O29 O 0.06684 0.72941 0.68407 1.00000
O30 O 0.06684 0.27059 0.31593 1.00000
O31 O 0.93316 0.22941 0.81593 1.00000
O32 O 0.93316 0.77059 0.18407 1.00000
O33 O 0.16070 0.73357 0.00000 1.00000
O34 O 0.16070 0.26643 0.00000 1.00000
O35 O 0.83930 0.23357 0.50000 1.00000
O36 O 0.83930 0.76643 0.50000 1.00000
O37 O 0.60488 0.75619 0.59749 1.00000
O38 O 0.60488 0.24381 0.40251 1.00000
O39 O 0.39512 0.25619 0.90251 1.00000
O40 O 0.39512 0.74381 0.09749 1.00000
O41 O 0.39512 0.74381 0.90251 1.00000
O42 O 0.39512 0.25619 0.09749 1.00000
O43 O 0.60488 0.24381 0.59749 1.00000
O44 O 0.60488 0.75619 0.40251 1.00000
O45 O 0.50520 0.50000 0.00000 1.00000
O46 O 0.49480 0.00000 0.50000 1.00000
O47 O 0.08992 0.50000 0.88302 1.00000
O48 O 0.08992 0.50000 0.11698 1.00000
O49 O 0.91008 0.00000 0.61698 1.00000
O50 O 0.91008 0.00000 0.38302 1.00000
O51 O 0.76973 0.74394 0.93415 1.00000
O52 O 0.76973 0.25606 0.06585 1.00000
O53 O 0.23027 0.24394 0.56585 1.00000
O54 O 0.23027 0.75606 0.43415 1.00000
O55 O 0.23027 0.75606 0.56585 1.00000
O56 O 0.50043 0.50000 0.50000 1.00000
