Sr14MnBi11
Alexandria ALEXAlex-ID: agm005259503 · 空间群: I4_1/acd (#142)
基础信息
化学式
Sr14MnBi11
Alex-ID
agm005259503
元素数
3
位点数
104
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
3,856.96
ų
晶胞参数 a
17.4058
Å
晶胞参数 b
17.4058
Å
晶胞参数 c
17.4058
Å
α 角
117.51
°
β 角
117.51
°
γ 角
94.37
°
组成
元素组成（原子分数）
组成信息
化学式
Sr14MnBi11
Sr
56.00 · 53.8%
Mn
4.00 · 3.8%
Bi
44.00 · 42.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8542
eV/atom
校正后总能量
-390.8943
eV
原始总能量
-390.8943
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
48.0362
总磁矩
16.6356
μB
其他信息
原型 ID
AB11C14_0_spg142
分解产物
Sr14MnBi11
计算时间
2023-05-01 07:31:01.507060
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: agm005259503).
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 agm005259503
data_agm005259503
_cell_length_a 17.40577
_cell_length_b 17.40577
_cell_length_c 17.40577
_cell_angle_alpha 117.51000
_cell_angle_beta 117.51000
_cell_angle_gamma 94.36978
_cell_volume 3856.96160
_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
Sr1 Sr 0.49946 0.60352 0.85220 1.00000
Sr2 Sr 0.62500 0.23072 0.10572 1.00000
Sr3 Sr 0.15994 0.02625 0.78116 1.00000
Sr4 Sr 0.89791 0.37638 0.83949 1.00000
Sr5 Sr 0.12500 0.01928 0.39428 1.00000
Sr6 Sr 0.76928 0.87500 0.39428 1.00000
Sr7 Sr 0.12878 0.40994 0.63369 1.00000
Sr8 Sr 0.75132 0.64726 0.14780 1.00000
Sr9 Sr 0.71311 0.37362 0.02152 1.00000
Sr10 Sr 0.44159 0.96311 0.83949 1.00000
Sr11 Sr 0.30841 0.28689 0.66051 1.00000
Sr12 Sr 0.03689 0.87638 0.47848 1.00000
Sr13 Sr 0.49868 0.14648 0.39594 1.00000
Sr14 Sr 0.35352 0.00132 0.60406 1.00000
Sr15 Sr 0.12500 0.51928 0.89428 1.00000
Sr16 Sr 0.99868 0.60274 0.35220 1.00000
Sr17 Sr 0.94159 0.10209 0.47848 1.00000
Sr18 Sr 0.62638 0.64791 0.33949 1.00000
Sr19 Sr 0.89648 0.00054 0.14780 1.00000
Sr20 Sr 0.35209 0.69159 0.97848 1.00000
Sr21 Sr 0.12362 0.60209 0.16051 1.00000
Sr22 Sr 0.99946 0.14726 0.89594 1.00000
Sr23 Sr 0.65994 0.87878 0.13369 1.00000
Sr24 Sr 0.50491 0.87122 0.28116 1.00000
Sr25 Sr 0.85209 0.87362 0.66051 1.00000
Sr26 Sr 0.21311 0.19159 0.33949 1.00000
Sr27 Sr 0.00491 0.72375 0.63369 1.00000
Sr28 Sr 0.74509 0.52625 0.86631 1.00000
Sr29 Sr 0.25132 0.10352 0.10406 1.00000
Sr30 Sr 0.24509 0.37878 0.21884 1.00000
Sr31 Sr 0.35274 0.50054 0.10406 1.00000
Sr32 Sr 0.25054 0.64648 0.64780 1.00000
Sr33 Sr 0.75054 0.10274 0.60406 1.00000
Sr34 Sr 0.62500 0.73072 0.60572 1.00000
Sr35 Sr 0.89726 0.50132 0.64780 1.00000
Sr36 Sr 0.85274 0.74868 0.85220 1.00000
Sr37 Sr 0.62122 0.84006 0.86631 1.00000
Sr38 Sr 0.27625 0.90994 0.28116 1.00000
Sr39 Sr 0.85352 0.24946 0.35220 1.00000
Sr40 Sr 0.12638 0.78689 0.97848 1.00000
Sr41 Sr 0.77625 0.49509 0.36631 1.00000
Sr42 Sr 0.97375 0.75491 0.13369 1.00000
Sr43 Sr 0.12122 0.25491 0.78116 1.00000
Sr44 Sr 0.59006 0.22375 0.71884 1.00000
Sr45 Sr 0.62362 0.46311 0.52152 1.00000
Sr46 Sr 0.98072 0.37500 0.10572 1.00000
Sr47 Sr 0.53689 0.05841 0.16051 1.00000
Sr48 Sr 0.39648 0.24868 0.89594 1.00000
Sr49 Sr 0.39726 0.74946 0.39594 1.00000
Sr50 Sr 0.48072 0.37500 0.60572 1.00000
Sr51 Sr 0.09006 0.37122 0.36631 1.00000
Sr52 Sr 0.80841 0.14791 0.02152 1.00000
Sr53 Sr 0.26928 0.87500 0.89428 1.00000
Sr54 Sr 0.47375 0.34006 0.21884 1.00000
Sr55 Sr 0.39791 0.55841 0.52152 1.00000
Sr56 Sr 0.62878 0.99509 0.71884 1.00000
Mn1 Mn 0.25000 0.75000 0.50000 1.00000
Mn2 Mn 0.75000 0.25000 0.50000 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.86577 0.36577 0.23155 1.00000
Bi2 Bi 0.29095 0.69844 0.14480 1.00000
Bi3 Bi 0.88423 0.88423 0.26845 1.00000
Bi4 Bi 0.55365 0.14615 0.85520 1.00000
Bi5 Bi 0.94844 0.04095 0.64480 1.00000
Bi6 Bi 0.36577 0.13423 0.50000 1.00000
Bi7 Bi 0.45905 0.55156 0.35520 1.00000
Bi8 Bi 0.35385 0.94635 0.14480 1.00000
Bi9 Bi 0.05649 0.19747 0.13302 1.00000
Bi10 Bi 0.05365 0.19844 0.40750 1.00000
Bi11 Bi 0.50000 0.00000 0.50000 1.00000
Bi12 Bi 0.19635 0.10385 0.64480 1.00000
Bi13 Bi 0.80253 0.93555 0.85902 1.00000
Bi14 Bi 0.68555 0.32652 0.63302 1.00000
Bi15 Bi 0.44747 0.80649 0.63302 1.00000
Bi16 Bi 0.17348 0.81445 0.36698 1.00000
Bi17 Bi 0.56445 0.69747 0.14098 1.00000
Bi18 Bi 0.67348 0.30649 0.35902 1.00000
Bi19 Bi 0.07652 0.94351 0.14098 1.00000
Bi20 Bi 0.75000 0.75000 0.00000 1.00000
Bi21 Bi 0.55649 0.42348 0.85902 1.00000
Bi22 Bi 0.38423 0.11577 0.00000 1.00000
Bi23 Bi 0.06445 0.92348 0.86698 1.00000
Bi24 Bi 0.00000 0.50000 0.50000 1.00000
Bi25 Bi 0.30253 0.44351 0.86698 1.00000
Bi26 Bi 0.80156 0.20905 0.85520 1.00000
Bi27 Bi 0.25000 0.25000 0.00000 1.00000
Bi28 Bi 0.39615 0.30365 0.35520 1.00000
Bi29 Bi 0.30156 0.44635 0.59250 1.00000
Bi30 Bi 0.69635 0.05156 0.09250 1.00000
Bi31 Bi 0.79095 0.64615 0.59250 1.00000
Bi32 Bi 0.19351 0.82652 0.64098 1.00000
Bi33 Bi 0.95905 0.60385 0.90750 1.00000
Bi34 Bi 0.11577 0.38423 0.00000 1.00000
Bi35 Bi 0.94747 0.31445 0.64098 1.00000
Bi36 Bi 0.63423 0.86577 0.50000 1.00000
Bi37 Bi 0.69351 0.05253 0.36698 1.00000
Bi38 Bi 0.57652 0.43555 0.13302 1.00000
Bi39 Bi 0.85385 0.70905 0.40750 1.00000
Bi40 Bi 0.89615 0.54095 0.09250 1.00000
Bi41 Bi 0.44844 0.80365 0.90750 1.00000
Bi42 Bi 0.13423 0.63423 0.76845 1.00000
Bi43 Bi 0.61577 0.61577 0.73155 1.00000
Bi44 Bi 0.18555 0.55253 0.35902 1.00000
