Ca7MnN6
Alexandria ALEXAlex-ID: agm003273692 · 空间群: Pbcn (#60)
基础信息
化学式
Ca7MnN6
Alex-ID
agm003273692
元素数
3
位点数
56
空间群
Pbcn (#60)
晶系
orthorhombic
体积
886.73
ų
晶胞参数 a
6.2618
Å
晶胞参数 b
10.9194
Å
晶胞参数 c
12.9687
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
Ca7MnN6
Ca
28.00 · 50.0%
Mn
4.00 · 7.1%
N
24.00 · 42.9%
能量与稳定性
凸包上方能量
0.0506
eV/atom
形成能
-0.9495
eV/atom
校正后总能量
-336.7649
eV
原始总能量
-336.7649
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
10.1727
总磁矩
11.9815
μB
其他信息
原型 ID
AB6C7_3_spg60
分解产物
Ca5MnN5 Ca3N2 Ca6MnN5
计算时间
2022-05-14 21:28:06.092937
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: agm003273692).
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 agm003273692
data_agm003273692
_cell_length_a 6.26176
_cell_length_b 10.91941
_cell_length_c 12.96870
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 886.73169
_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
Ca1 Ca 0.27021 0.96216 0.02179 1.00000
Ca2 Ca 0.22979 0.53784 0.52179 1.00000
Ca3 Ca 0.22979 0.46216 0.97821 1.00000
Ca4 Ca 0.27021 0.03784 0.47821 1.00000
Ca5 Ca 0.72979 0.03784 0.97821 1.00000
Ca6 Ca 0.77021 0.46216 0.47821 1.00000
Ca7 Ca 0.77021 0.53784 0.02179 1.00000
Ca8 Ca 0.72979 0.96216 0.52179 1.00000
Ca9 Ca 0.14646 0.77089 0.37425 1.00000
Ca10 Ca 0.35354 0.72911 0.87425 1.00000
Ca11 Ca 0.35354 0.27089 0.62575 1.00000
Ca12 Ca 0.14646 0.22911 0.12575 1.00000
Ca13 Ca 0.85354 0.22911 0.62575 1.00000
Ca14 Ca 0.64646 0.27089 0.12575 1.00000
Ca15 Ca 0.64646 0.72911 0.37425 1.00000
Ca16 Ca 0.85354 0.77089 0.87425 1.00000
Ca17 Ca 0.38910 0.70524 0.12205 1.00000
Ca18 Ca 0.11090 0.79476 0.62205 1.00000
Ca19 Ca 0.11090 0.20524 0.87795 1.00000
Ca20 Ca 0.38910 0.29476 0.37795 1.00000
Ca21 Ca 0.61090 0.29476 0.87795 1.00000
Ca22 Ca 0.88910 0.20524 0.37795 1.00000
Ca23 Ca 0.88910 0.79476 0.12205 1.00000
Ca24 Ca 0.61090 0.70524 0.62205 1.00000
Ca25 Ca 0.55636 0.00000 0.25000 1.00000
Ca26 Ca 0.94364 0.50000 0.75000 1.00000
Ca27 Ca 0.44364 0.00000 0.75000 1.00000
Ca28 Ca 0.05636 0.50000 0.25000 1.00000
Mn1 Mn 0.06236 0.00000 0.25000 1.00000
Mn2 Mn 0.43764 0.50000 0.75000 1.00000
Mn3 Mn 0.93764 0.00000 0.75000 1.00000
Mn4 Mn 0.56236 0.50000 0.25000 1.00000
N1 N 0.23947 0.87361 0.20825 1.00000
N2 N 0.26053 0.62639 0.70825 1.00000
N3 N 0.26053 0.37361 0.79175 1.00000
N4 N 0.23947 0.12639 0.29175 1.00000
N5 N 0.76053 0.12639 0.79175 1.00000
N6 N 0.73947 0.37361 0.29175 1.00000
N7 N 0.73947 0.62639 0.20825 1.00000
N8 N 0.76053 0.87361 0.70825 1.00000
N9 N 0.40714 0.83349 0.49749 1.00000
N10 N 0.09286 0.66651 0.99749 1.00000
N11 N 0.09286 0.33349 0.50251 1.00000
N12 N 0.40714 0.16651 0.00251 1.00000
N13 N 0.59286 0.16651 0.50251 1.00000
N14 N 0.90714 0.33349 0.00251 1.00000
N15 N 0.90714 0.66651 0.49749 1.00000
N16 N 0.59286 0.83349 0.99749 1.00000
N17 N 0.38338 0.55417 0.35322 1.00000
N18 N 0.11662 0.94583 0.85322 1.00000
N19 N 0.11662 0.05417 0.64678 1.00000
N20 N 0.38338 0.44583 0.14678 1.00000
N21 N 0.61662 0.44583 0.64678 1.00000
N22 N 0.88338 0.05417 0.14678 1.00000
N23 N 0.88338 0.94583 0.35322 1.00000
N24 N 0.61662 0.55417 0.85322 1.00000
