Ba14Na8CaN6
Alexandria ALEXAlex-ID: agm005236528 · 空间群: P6_3/m (#176)
基础信息
化学式
Ba14Na8CaN6
Alex-ID
agm005236528
元素数
4
位点数
58
空间群
P6_3/m (#176)
晶系
hexagonal
体积
2,457.21
ų
晶胞参数 a
11.4363
Å
晶胞参数 b
11.4363
Å
晶胞参数 c
21.6942
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba14Na8CaN6
Ba
28.00 · 48.3%
Na
16.00 · 27.6%
Ca
2.00 · 3.4%
N
12.00 · 20.7%
能量与稳定性
凸包上方能量
0.0031
eV/atom
形成能
-0.3842
eV/atom
校正后总能量
-196.6606
eV
原始总能量
-196.6606
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
32.7224
总磁矩
-0.0009
μB
其他信息
原型 ID
AB6C8D14_2_spg176
分解产物
Ba14Na7CaN6 Ba14Na14CaN6
计算时间
2023-03-27 17:00:16.781142
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: agm005236528).
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
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样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005236528
data_agm005236528
_cell_length_a 11.43625
_cell_length_b 11.43625
_cell_length_c 21.69424
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2457.21163
_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 0.25376 0.96189 0.95023 1.00000
Ba2 Ba 0.25376 0.96189 0.54977 1.00000
Ba3 Ba 0.32968 0.94976 0.36163 1.00000
Ba4 Ba 0.32968 0.94976 0.13837 1.00000
Ba5 Ba 0.05024 0.37992 0.13837 1.00000
Ba6 Ba 0.05024 0.37992 0.36163 1.00000
Ba7 Ba 0.03811 0.29187 0.54977 1.00000
Ba8 Ba 0.03811 0.29187 0.95023 1.00000
Ba9 Ba 0.00000 0.00000 0.15101 1.00000
Ba10 Ba 0.00000 0.00000 0.34899 1.00000
Ba11 Ba 0.00000 0.00000 0.65101 1.00000
Ba12 Ba 0.00000 0.00000 0.84899 1.00000
Ba13 Ba 0.29187 0.25376 0.04977 1.00000
Ba14 Ba 0.29187 0.25376 0.45023 1.00000
Ba15 Ba 0.37992 0.32968 0.86163 1.00000
Ba16 Ba 0.37992 0.32968 0.63837 1.00000
Ba17 Ba 0.62008 0.67032 0.36163 1.00000
Ba18 Ba 0.62008 0.67032 0.13837 1.00000
Ba19 Ba 0.70813 0.74624 0.54977 1.00000
Ba20 Ba 0.70813 0.74624 0.95023 1.00000
Ba21 Ba 0.96189 0.70813 0.04977 1.00000
Ba22 Ba 0.96189 0.70813 0.45023 1.00000
Ba23 Ba 0.94976 0.62008 0.86163 1.00000
Ba24 Ba 0.94976 0.62008 0.63837 1.00000
Ba25 Ba 0.67032 0.05024 0.86163 1.00000
Ba26 Ba 0.67032 0.05024 0.63837 1.00000
Ba27 Ba 0.74624 0.03811 0.04977 1.00000
Ba28 Ba 0.74624 0.03811 0.45023 1.00000
Na1 Na 0.31141 0.95679 0.75000 1.00000
Na2 Na 0.04321 0.35462 0.75000 1.00000
Na3 Na 0.33333 0.66667 0.00837 1.00000
Na4 Na 0.33333 0.66667 0.25000 1.00000
Na5 Na 0.33333 0.66667 0.49163 1.00000
Na6 Na 0.33333 0.66667 0.66604 1.00000
Na7 Na 0.33333 0.66667 0.83396 1.00000
Na8 Na 0.35462 0.31141 0.25000 1.00000
Na9 Na 0.64538 0.68859 0.75000 1.00000
Na10 Na 0.66667 0.33333 0.33396 1.00000
Na11 Na 0.66667 0.33333 0.50837 1.00000
Na12 Na 0.66667 0.33333 0.75000 1.00000
Na13 Na 0.66667 0.33333 0.99163 1.00000
Na14 Na 0.66667 0.33333 0.16604 1.00000
Na15 Na 0.95679 0.64538 0.25000 1.00000
Na16 Na 0.68859 0.04321 0.25000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
N1 N 0.16814 0.97290 0.06821 1.00000
N2 N 0.16814 0.97290 0.43179 1.00000
N3 N 0.02710 0.19524 0.06821 1.00000
N4 N 0.02710 0.19524 0.43179 1.00000
N5 N 0.19524 0.16814 0.56821 1.00000
N6 N 0.19524 0.16814 0.93179 1.00000
N7 N 0.80476 0.83186 0.06821 1.00000
N8 N 0.80476 0.83186 0.43179 1.00000
N9 N 0.97290 0.80476 0.93179 1.00000
N10 N 0.97290 0.80476 0.56821 1.00000
N11 N 0.83186 0.02710 0.56821 1.00000
N12 N 0.83186 0.02710 0.93179 1.00000
