Ca3Zr(CrN2)4

Alexandria ALEX

Alex-ID: agm054157906 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ca3Zr(CrN2)4

Alex-ID

agm054157906

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

175.32

Å³

晶胞参数 a

6.2728

晶胞参数 b

6.2728

晶胞参数 c

6.2728

α 角

60.20

β 角

60.20

γ 角

60.20

组成

元素组成（原子分数）

组成信息

化学式

Ca3Zr(CrN2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1983

eV/atom

形成能

-0.9369

eV/atom

校正后总能量

-131.6581

原始总能量

-131.6581

电子结构

间接带隙

0.0000

直接带隙

0.0113

费米能级态密度

10.0281

总磁矩

9.4302

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CaZrN2 Ca2CrN3 CrN

计算时间

2024-10-15 06:08:52.414497

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: agm054157906).

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 agm054157906
data_agm054157906
_cell_length_a     6.27280
_cell_length_b     6.27280
_cell_length_c     6.27280
_cell_angle_alpha  60.19885
_cell_angle_beta   60.19885
_cell_angle_gamma  60.19885
_cell_volume       175.31521
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74418 0.22609 0.74418 1.00000
  N2 N 0.74418 0.74418 0.22609 1.00000
  N3 N 0.76815 0.76815 0.76815 1.00000
  N4 N 0.22609 0.74418 0.74418 1.00000
  N5 N 0.77391 0.25582 0.25582 1.00000
  N6 N 0.23185 0.23185 0.23185 1.00000
  N7 N 0.25582 0.25582 0.77391 1.00000
  N8 N 0.25582 0.77391 0.25582 1.00000

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