Zr4IrN

Alexandria ALEX

Alex-ID: agm003736628 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Zr4IrN

Alex-ID

agm003736628

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

226.13

Å³

晶胞参数 a

6.3969

晶胞参数 b

6.0387

晶胞参数 c

5.9426

α 角

90.00

β 角

99.92

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zr4IrN

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1898

eV/atom

形成能

-0.8173

eV/atom

校正后总能量

-111.8199

原始总能量

-111.8199

电子结构

间接带隙

0.0000

直接带隙

0.0829

费米能级态密度

9.6945

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1357_spg14

分解产物

Zr3Ir Zr2N Zr3IrN

计算时间

2022-04-18 19:05:24.134452

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: agm003736628).

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 agm003736628
data_agm003736628
_cell_length_a     6.39691
_cell_length_b     6.03875
_cell_length_c     5.94258
_cell_angle_alpha  90.00000
_cell_angle_beta   99.91822
_cell_angle_gamma  90.00000
_cell_volume       226.12687
_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
  Zr1 Zr 0.88508 0.63592 0.16579 1.00000
  Zr2 Zr 0.61492 0.13592 0.83421 1.00000
  Zr3 Zr 0.30994 0.33866 0.39225 1.00000
  Zr4 Zr 0.19006 0.83866 0.60775 1.00000
  Zr5 Zr 0.11492 0.36408 0.83421 1.00000
  Zr6 Zr 0.38508 0.86408 0.16579 1.00000
  Zr7 Zr 0.69006 0.66134 0.60775 1.00000
  Zr8 Zr 0.80994 0.16134 0.39225 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000

获取直接链接