Ca7OsN6

Alexandria ALEX

Alex-ID: agm003273693 · 空间群: Pbcn (#60)

Alexandria Database API

基础信息

化学式

Ca7OsN6

Alex-ID

agm003273693

元素数

位点数

空间群

Pbcn (#60)

晶系

orthorhombic

体积

933.13

Å³

晶胞参数 a

6.2957

晶胞参数 b

11.0786

晶胞参数 c

13.3787

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

Ca7OsN6

28.00 · 50.0%

4.00 · 7.1%

24.00 · 42.9%

能量与稳定性

凸包上方能量

0.1194

eV/atom

形成能

-0.7795

eV/atom

校正后总能量

-335.4894

原始总能量

-335.4894

电子结构

间接带隙

0.0729

直接带隙

0.1446

费米能级态密度

12.5372

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C7_3_spg60

分解产物

Ca3N2 Ca3OsN3 CaN2

计算时间

2022-05-04 19:26:50.704874

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: agm003273693).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003273693
data_agm003273693
_cell_length_a     6.29569
_cell_length_b     11.07856
_cell_length_c     13.37871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       933.12827
_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 0.27247 0.96422 0.01821 1.00000
  Ca2 Ca 0.22753 0.53578 0.51821 1.00000
  Ca3 Ca 0.22753 0.46422 0.98179 1.00000
  Ca4 Ca 0.27247 0.03578 0.48179 1.00000
  Ca5 Ca 0.72753 0.03578 0.98179 1.00000
  Ca6 Ca 0.77247 0.46422 0.48179 1.00000
  Ca7 Ca 0.77247 0.53578 0.01821 1.00000
  Ca8 Ca 0.72753 0.96422 0.51821 1.00000
  Ca9 Ca 0.13075 0.77848 0.37151 1.00000
  Ca10 Ca 0.36925 0.72152 0.87151 1.00000
  Ca11 Ca 0.36925 0.27848 0.62849 1.00000
  Ca12 Ca 0.13075 0.22152 0.12849 1.00000
  Ca13 Ca 0.86925 0.22152 0.62849 1.00000
  Ca14 Ca 0.63075 0.27848 0.12849 1.00000
  Ca15 Ca 0.63075 0.72152 0.37151 1.00000
  Ca16 Ca 0.86925 0.77848 0.87151 1.00000
  Ca17 Ca 0.39897 0.71049 0.11116 1.00000
  Ca18 Ca 0.10103 0.78951 0.61116 1.00000
  Ca19 Ca 0.10103 0.21049 0.88884 1.00000
  Ca20 Ca 0.39897 0.28951 0.38884 1.00000
  Ca21 Ca 0.60103 0.28951 0.88884 1.00000
  Ca22 Ca 0.89897 0.21049 0.38884 1.00000
  Ca23 Ca 0.89897 0.78951 0.11116 1.00000
  Ca24 Ca 0.60103 0.71049 0.61116 1.00000
  Ca25 Ca 0.56781 0.00000 0.25000 1.00000
  Ca26 Ca 0.93219 0.50000 0.75000 1.00000
  Ca27 Ca 0.43219 0.00000 0.75000 1.00000
  Ca28 Ca 0.06781 0.50000 0.25000 1.00000
  Os1 Os 0.07759 0.00000 0.25000 1.00000
  Os2 Os 0.42241 0.50000 0.75000 1.00000
  Os3 Os 0.92241 0.00000 0.75000 1.00000
  Os4 Os 0.57759 0.50000 0.25000 1.00000
  N1 N 0.25799 0.87059 0.20089 1.00000
  N2 N 0.24201 0.62941 0.70089 1.00000
  N3 N 0.24201 0.37059 0.79911 1.00000
  N4 N 0.25799 0.12941 0.29911 1.00000
  N5 N 0.74201 0.12941 0.79911 1.00000
  N6 N 0.75799 0.37059 0.29911 1.00000
  N7 N 0.75799 0.62941 0.20089 1.00000
  N8 N 0.74201 0.87059 0.70089 1.00000
  N9 N 0.40514 0.83183 0.48780 1.00000
  N10 N 0.09486 0.66817 0.98780 1.00000
  N11 N 0.09486 0.33183 0.51220 1.00000
  N12 N 0.40514 0.16817 0.01220 1.00000
  N13 N 0.59486 0.16817 0.51220 1.00000
  N14 N 0.90514 0.33183 0.01220 1.00000
  N15 N 0.90514 0.66817 0.48780 1.00000
  N16 N 0.59486 0.83183 0.98780 1.00000
  N17 N 0.40074 0.52977 0.36439 1.00000
  N18 N 0.09926 0.97023 0.86439 1.00000
  N19 N 0.09926 0.02977 0.63561 1.00000
  N20 N 0.40074 0.47023 0.13561 1.00000
  N21 N 0.59926 0.47023 0.63561 1.00000
  N22 N 0.90074 0.02977 0.13561 1.00000
  N23 N 0.90074 0.97023 0.36439 1.00000
  N24 N 0.59926 0.52977 0.86439 1.00000

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