SmNb6Cl13O3
Alexandria ALEXAlex-ID: agm005259693 · 空间群: I4_122 (#98)
基础信息
化学式
SmNb6Cl13O3
Alex-ID
agm005259693
元素数
4
位点数
92
空间群
I4_122 (#98)
晶系
tetragonal
体积
2,492.47
ų
晶胞参数 a
9.5743
Å
晶胞参数 b
9.5743
Å
晶胞参数 c
28.0205
Å
α 角
99.84
°
β 角
99.84
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
SmNb6Cl13O3
Sm
4.00 · 4.3%
Nb
24.00 · 26.1%
Cl
52.00 · 56.5%
O
12.00 · 13.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.1149
eV/atom
校正后总能量
-579.8342
eV
原始总能量
-571.4067
eV
电子结构
间接带隙
0.9415
eV
直接带隙
0.9655
eV
费米能级态密度
-0.6720
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C6D13_1_spg98
分解产物
SmNb6Cl13O3
计算时间
2023-05-03 14:50:52.861982
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: agm005259693).
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 agm005259693
data_agm005259693
_cell_length_a 9.57431
_cell_length_b 9.57431
_cell_length_c 28.02050
_cell_angle_alpha 99.83694
_cell_angle_beta 99.83694
_cell_angle_gamma 90.00000
_cell_volume 2492.46997
_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 0.09396 0.09396 0.18792 1.00000
Sm2 Sm 0.34396 0.84396 0.68792 1.00000
Sm3 Sm 0.15604 0.65604 0.31208 1.00000
Sm4 Sm 0.90604 0.90604 0.81208 1.00000
Nb1 Nb 0.35232 0.30113 0.43420 1.00000
Nb2 Nb 0.08189 0.13308 0.43420 1.00000
Nb3 Nb 0.38308 0.10232 0.93420 1.00000
Nb4 Nb 0.89768 0.61692 0.06580 1.00000
Nb5 Nb 0.55113 0.83189 0.93420 1.00000
Nb6 Nb 0.16811 0.44887 0.06580 1.00000
Nb7 Nb 0.86692 0.91811 0.56580 1.00000
Nb8 Nb 0.69887 0.64768 0.56580 1.00000
Nb9 Nb 0.17772 0.74289 0.12291 1.00000
Nb10 Nb 0.94519 0.38002 0.12291 1.00000
Nb11 Nb 0.63002 0.92772 0.62291 1.00000
Nb12 Nb 0.07228 0.36998 0.37709 1.00000
Nb13 Nb 0.99289 0.69519 0.62291 1.00000
Nb14 Nb 0.30481 0.00711 0.37709 1.00000
Nb15 Nb 0.61998 0.05481 0.87709 1.00000
Nb16 Nb 0.25711 0.82228 0.87709 1.00000
Nb17 Nb 0.28045 0.25236 0.32294 1.00000
Nb18 Nb 0.04249 0.07058 0.32294 1.00000
Nb19 Nb 0.32058 0.03045 0.82294 1.00000
Nb20 Nb 0.96955 0.67942 0.17706 1.00000
Nb21 Nb 0.50236 0.79249 0.82294 1.00000
Nb22 Nb 0.20751 0.49764 0.17706 1.00000
Nb23 Nb 0.92942 0.95751 0.67706 1.00000
Nb24 Nb 0.74764 0.71955 0.67706 1.00000
Cl1 Cl 0.36328 0.37500 0.25000 1.00000
Cl2 Cl 0.88672 0.87500 0.25000 1.00000
Cl3 Cl 0.12500 0.11328 0.75000 1.00000
Cl4 Cl 0.62500 0.63672 0.75000 1.00000
Cl5 Cl 0.48917 0.38476 0.37721 1.00000
Cl6 Cl 0.88803 0.99245 0.37721 1.00000
Cl7 Cl 0.24245 0.23917 0.87721 1.00000
Cl8 Cl 0.76083 0.75755 0.12279 1.00000
Cl9 Cl 0.63476 0.63803 0.87721 1.00000
Cl10 Cl 0.36197 0.36524 0.12279 1.00000
Cl11 Cl 0.00755 0.11197 0.62279 1.00000
Cl12 Cl 0.61524 0.51083 0.62279 1.00000
Cl13 Cl 0.38112 0.70170 0.18715 1.00000
Cl14 Cl 0.80602 0.48545 0.18715 1.00000
Cl15 Cl 0.73545 0.13112 0.68715 1.00000
Cl16 Cl 0.86888 0.26455 0.31285 1.00000
Cl17 Cl 0.95170 0.55602 0.68715 1.00000
Cl18 Cl 0.44398 0.04830 0.31285 1.00000
Cl19 Cl 0.51455 0.19398 0.81285 1.00000
Cl20 Cl 0.29830 0.61888 0.81285 1.00000
Cl21 Cl 0.04121 0.22105 0.05758 1.00000
Cl22 Cl 0.01637 0.83653 0.05758 1.00000
Cl23 Cl 0.08653 0.79121 0.55758 1.00000
Cl24 Cl 0.20879 0.91347 0.44242 1.00000
Cl25 Cl 0.47105 0.76637 0.55758 1.00000
Cl26 Cl 0.23363 0.52895 0.44242 1.00000
Cl27 Cl 0.16347 0.98363 0.94242 1.00000
Cl28 Cl 0.77895 0.95879 0.94242 1.00000
Cl29 Cl 0.32360 0.64826 0.06029 1.00000
Cl30 Cl 0.73669 0.41203 0.06029 1.00000
Cl31 Cl 0.66203 0.07360 0.56029 1.00000
Cl32 Cl 0.92640 0.33797 0.43971 1.00000
Cl33 Cl 0.89826 0.48669 0.56029 1.00000
Cl34 Cl 0.51331 0.10174 0.43971 1.00000
Cl35 Cl 0.58797 0.26331 0.93971 1.00000
Cl36 Cl 0.35174 0.67640 0.93971 1.00000
Cl37 Cl 0.31308 0.31308 1.00000 1.00000
Cl38 Cl 0.68692 0.68692 0.00000 1.00000
Cl39 Cl 0.93692 0.06308 0.50000 1.00000
Cl40 Cl 0.56308 0.43692 0.50000 1.00000
Cl41 Cl 0.25261 0.25261 0.50522 1.00000
Cl42 Cl 0.50261 0.00261 0.00522 1.00000
Cl43 Cl 0.99739 0.49739 0.99478 1.00000
Cl44 Cl 0.74739 0.74739 0.49478 1.00000
Cl45 Cl 0.41508 0.75154 0.36332 1.00000
Cl46 Cl 0.94824 0.61177 0.36332 1.00000
Cl47 Cl 0.86177 0.16508 0.86332 1.00000
Cl48 Cl 0.83492 0.13823 0.13668 1.00000
Cl49 Cl 0.00154 0.69824 0.86332 1.00000
Cl50 Cl 0.30176 0.99846 0.13668 1.00000
Cl51 Cl 0.38823 0.05176 0.63668 1.00000
Cl52 Cl 0.24846 0.58492 0.63668 1.00000
O1 O 0.09535 0.32081 0.17381 1.00000
O2 O 0.07846 0.85300 0.17381 1.00000
O3 O 0.10300 0.84535 0.67381 1.00000
O4 O 0.15465 0.89700 0.32619 1.00000
O5 O 0.57081 0.82846 0.67381 1.00000
O6 O 0.17154 0.42919 0.32619 1.00000
O7 O 0.14700 0.92154 0.82619 1.00000
O8 O 0.67919 0.90465 0.82619 1.00000
O9 O 0.13489 0.13489 0.26979 1.00000
O10 O 0.38489 0.88489 0.76979 1.00000
O11 O 0.11511 0.61511 0.23021 1.00000
O12 O 0.86511 0.86511 0.73021 1.00000
