Ba4NdSi3BiTe13
Alexandria ALEXAlex-ID: agm010541015 · 空间群: P2_1/c (#14)
基础信息
化学式
Ba4NdSi3BiTe13
Alex-ID
agm010541015
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
3,250.88
ų
晶胞参数 a
14.0038
Å
晶胞参数 b
13.5158
Å
晶胞参数 c
17.6846
Å
α 角
90.00
°
β 角
103.78
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba4NdSi3BiTe13
Ba
16.00 · 18.2%
Nd
4.00 · 4.5%
Si
12.00 · 13.6%
Bi
4.00 · 4.5%
Te
52.00 · 59.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8899
eV/atom
校正后总能量
-372.1137
eV
原始总能量
-372.1136
eV
电子结构
间接带隙
0.6413
eV
直接带隙
0.8929
eV
费米能级态密度
-0.5057
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3D4E13_1_spg14
分解产物
Ba4NdSi3BiTe13
计算时间
2025-03-10 04:44:51
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: agm010541015).
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 agm010541015
data_agm010541015
_cell_length_a 14.00383
_cell_length_b 13.51576
_cell_length_c 17.68457
_cell_angle_alpha 90.00000
_cell_angle_beta 103.77816
_cell_angle_gamma 90.00000
_cell_volume 3250.88476
_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
Ba1 Ba 0.84627 0.31404 0.63667 1.00000
Ba2 Ba 0.54408 0.67916 0.94705 1.00000
Ba3 Ba 0.04408 0.82084 0.94705 1.00000
Ba4 Ba 0.77205 0.32757 0.25395 1.00000
Ba5 Ba 0.95592 0.17916 0.05295 1.00000
Ba6 Ba 0.65373 0.81404 0.36333 1.00000
Ba7 Ba 0.27205 0.17243 0.25395 1.00000
Ba8 Ba 0.35086 0.82904 0.15058 1.00000
Ba9 Ba 0.85086 0.67096 0.15058 1.00000
Ba10 Ba 0.14914 0.32904 0.84942 1.00000
Ba11 Ba 0.45592 0.32084 0.05295 1.00000
Ba12 Ba 0.34627 0.18596 0.63667 1.00000
Ba13 Ba 0.15373 0.68596 0.36333 1.00000
Ba14 Ba 0.22795 0.67243 0.74605 1.00000
Ba15 Ba 0.72795 0.82757 0.74605 1.00000
Ba16 Ba 0.64914 0.17096 0.84942 1.00000
Nd1 Nd 0.54949 0.52350 0.63998 1.00000
Nd2 Nd 0.04949 0.97650 0.63998 1.00000
Nd3 Nd 0.45051 0.47650 0.36002 1.00000
Nd4 Nd 0.95051 0.02350 0.36002 1.00000
Si1 Si 0.07522 0.38121 0.33128 1.00000
Si2 Si 0.06192 0.23053 0.51596 1.00000
Si3 Si 0.57556 0.59164 0.18116 1.00000
Si4 Si 0.42478 0.88121 0.66872 1.00000
Si5 Si 0.43808 0.73053 0.48404 1.00000
Si6 Si 0.92444 0.09164 0.81884 1.00000
Si7 Si 0.42444 0.40836 0.81884 1.00000
Si8 Si 0.07556 0.90836 0.18116 1.00000
Si9 Si 0.56192 0.26947 0.51596 1.00000
Si10 Si 0.93808 0.76947 0.48404 1.00000
Si11 Si 0.92478 0.61879 0.66872 1.00000
Si12 Si 0.57522 0.11879 0.33128 1.00000
Bi1 Bi 0.36290 0.98196 0.91555 1.00000
Bi2 Bi 0.86290 0.51804 0.91555 1.00000
Bi3 Bi 0.13710 0.48196 0.08445 1.00000
Bi4 Bi 0.63710 0.01804 0.08445 1.00000
Te1 Te 0.94820 0.51413 0.31956 1.00000
Te2 Te 0.65473 0.49376 0.09016 1.00000
Te3 Te 0.15868 0.94679 0.32008 1.00000
Te4 Te 0.42965 0.05938 0.08468 1.00000
Te5 Te 0.85033 0.61951 0.52049 1.00000
Te6 Te 0.84132 0.05321 0.67992 1.00000
Te7 Te 0.01630 0.21587 0.26462 1.00000
Te8 Te 0.90466 0.78840 0.33604 1.00000
Te9 Te 0.10277 0.03940 0.83206 1.00000
Te10 Te 0.07035 0.55938 0.91532 1.00000
Te11 Te 0.35033 0.88049 0.52049 1.00000
Te12 Te 0.34132 0.44679 0.67992 1.00000
Te13 Te 0.30150 0.78112 0.94614 1.00000
Te14 Te 0.40466 0.71160 0.33604 1.00000
Te15 Te 0.28415 0.94284 0.72704 1.00000
Te16 Te 0.19850 0.28112 0.05386 1.00000
Te17 Te 0.21585 0.44284 0.27296 1.00000
Te18 Te 0.51630 0.28413 0.26462 1.00000
Te19 Te 0.34527 0.50624 0.90984 1.00000
Te20 Te 0.44820 0.98587 0.31956 1.00000
Te21 Te 0.80150 0.71888 0.94614 1.00000
Te22 Te 0.55180 0.01413 0.68044 1.00000
Te23 Te 0.14967 0.38049 0.47951 1.00000
Te24 Te 0.39927 0.22636 0.84924 1.00000
Te25 Te 0.48370 0.71587 0.73538 1.00000
Te26 Te 0.69850 0.21888 0.05386 1.00000
Te27 Te 0.09534 0.21160 0.66396 1.00000
Te28 Te 0.64247 0.43371 0.49839 1.00000
Te29 Te 0.84527 0.99376 0.90984 1.00000
Te30 Te 0.14247 0.06629 0.49839 1.00000
Te31 Te 0.89927 0.27364 0.84924 1.00000
Te32 Te 0.65868 0.55321 0.32008 1.00000
Te33 Te 0.39723 0.53940 0.16794 1.00000
Te34 Te 0.92965 0.44062 0.08468 1.00000
Te35 Te 0.88214 0.21973 0.45270 1.00000
Te36 Te 0.98370 0.78413 0.73538 1.00000
Te37 Te 0.38214 0.28027 0.45270 1.00000
Te38 Te 0.89723 0.96060 0.16794 1.00000
Te39 Te 0.35753 0.56629 0.50161 1.00000
Te40 Te 0.59534 0.28840 0.66396 1.00000
Te41 Te 0.15473 0.00624 0.09016 1.00000
Te42 Te 0.61786 0.71973 0.54730 1.00000
Te43 Te 0.85753 0.93371 0.50161 1.00000
Te44 Te 0.57035 0.94062 0.91532 1.00000
Te45 Te 0.71585 0.05716 0.27296 1.00000
Te46 Te 0.05180 0.48587 0.68044 1.00000
Te47 Te 0.60277 0.46060 0.83206 1.00000
Te48 Te 0.11786 0.78027 0.54730 1.00000
Te49 Te 0.60073 0.77364 0.15076 1.00000
Te50 Te 0.78415 0.55716 0.72704 1.00000
Te51 Te 0.10073 0.72636 0.15076 1.00000
Te52 Te 0.64967 0.11951 0.47951 1.00000
