Ca2IrN3

Alexandria ALEX

Alex-ID: agm005282248 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Ca2IrN3

Alex-ID

agm005282248

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

363.37

Å³

晶胞参数 a

6.1149

晶胞参数 b

6.1149

晶胞参数 c

11.9327

α 角

90.00

β 角

90.00

γ 角

125.47

组成

元素组成（原子分数）

组成信息

化学式

Ca2IrN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3042

eV/atom

形成能

-0.4575

eV/atom

校正后总能量

-157.8711

原始总能量

-157.8711

电子结构

间接带隙

0.0000

直接带隙

0.0430

费米能级态密度

9.6924

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2759_spg15

分解产物

CaIrN CaN2

计算时间

2023-05-09 20:16:28.007014

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: agm005282248).

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 agm005282248
data_agm005282248
_cell_length_a     6.11494
_cell_length_b     6.11494
_cell_length_c     11.93273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.47373
_cell_volume       363.37267
_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 0.54838 0.45162 0.64930 1.00000
  Ca2 Ca 0.45162 0.54838 0.35070 1.00000
  Ca3 Ca 0.95162 0.04838 0.14930 1.00000
  Ca4 Ca 0.04838 0.95162 0.85070 1.00000
  Ca5 Ca 0.86618 0.13382 0.57562 1.00000
  Ca6 Ca 0.13382 0.86618 0.42438 1.00000
  Ca7 Ca 0.63382 0.36618 0.07562 1.00000
  Ca8 Ca 0.36618 0.63382 0.92438 1.00000
  Ir1 Ir 0.74909 0.25091 0.84837 1.00000
  Ir2 Ir 0.25091 0.74909 0.15163 1.00000
  Ir3 Ir 0.75091 0.24909 0.34837 1.00000
  Ir4 Ir 0.24909 0.75091 0.65163 1.00000
  N1 N 0.84449 0.15551 0.97855 1.00000
  N2 N 0.15551 0.84449 0.02145 1.00000
  N3 N 0.65551 0.34449 0.47855 1.00000
  N4 N 0.34449 0.65551 0.52145 1.00000
  N5 N 0.56662 0.43338 0.85825 1.00000
  N6 N 0.43338 0.56662 0.14175 1.00000
  N7 N 0.93338 0.06662 0.35825 1.00000
  N8 N 0.06662 0.93338 0.64175 1.00000
  N9 N 0.54598 0.95402 0.75000 1.00000
  N10 N 0.95402 0.54598 0.25000 1.00000
  N11 N 0.45402 0.04598 0.25000 1.00000
  N12 N 0.04598 0.45402 0.75000 1.00000

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