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ZnCr3(PdN3)2

Alexandria ALEX

Alex-ID: agm054074331 · 空间群: C2/m (#12)

基础信息

化学式
ZnCr3(PdN3)2
Alex-ID
agm054074331
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
124.16
ų
晶胞参数 a
4.7789
Å
晶胞参数 b
4.7789
Å
晶胞参数 c
6.4715
Å
α 角
97.04
°
β 角
97.04
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCr3(PdN3)2
Zn
1.00 · 8.3%
Cr
3.00 · 25.0%
Pd
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3637
eV/atom
形成能
-0.1785
eV/atom
校正后总能量
-90.3909
eV
原始总能量
-90.3909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
7.3074
总磁矩
0.6481
μB

其他信息

原型 ID

AB2C3D6_65_spg38

分解产物

ZnPd2 CrN2

计算时间

2024-08-14 19:09:22.545030

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: agm054074331).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm054074331
data_agm054074331
_cell_length_a     4.77895
_cell_length_b     4.77895
_cell_length_c     6.47151
_cell_angle_alpha  97.04179
_cell_angle_beta   97.04179
_cell_angle_gamma  119.95145
_cell_volume       124.15677
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.83338 0.16662 0.00000 1.00000
  Cr2 Cr 0.16662 0.83338 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.66654 0.33346 0.50000 1.00000
  Pd2 Pd 0.33346 0.66654 0.50000 1.00000
  N1 N 0.44090 0.77336 0.81893 1.00000
  N2 N 0.89325 0.89325 0.17816 1.00000
  N3 N 0.55910 0.22664 0.18107 1.00000
  N4 N 0.77336 0.44090 0.81893 1.00000
  N5 N 0.10675 0.10675 0.82184 1.00000
  N6 N 0.22664 0.55910 0.18107 1.00000
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