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TbEr2CrN4

Alexandria ALEX

Alex-ID: agm004784841 · 空间群: Cmcm (#63)

基础信息

化学式
TbEr2CrN4
Alex-ID
agm004784841
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.65
ų
晶胞参数 a
3.3496
Å
晶胞参数 b
5.9066
Å
晶胞参数 c
11.5245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.47
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr2CrN4
Tb
2.00 · 12.5%
Er
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1643
eV/atom
形成能
-1.4627
eV/atom
校正后总能量
-133.7851
eV
原始总能量
-133.7851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
6.9390
总磁矩
3.9211
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

TbN ErN CrN

计算时间

2022-07-18 05:54:49.587463

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: agm004784841).

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 agm004784841
data_agm004784841
_cell_length_a     3.34965
_cell_length_b     5.90659
_cell_length_c     11.52453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.47229
_cell_volume       218.65433
_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
  Tb1 Tb 0.10680 0.21360 0.75000 1.00000
  Tb2 Tb 0.89320 0.78640 0.25000 1.00000
  Er1 Er 0.36908 0.73816 0.54283 1.00000
  Er2 Er 0.63092 0.26184 0.04283 1.00000
  Er3 Er 0.63092 0.26184 0.45717 1.00000
  Er4 Er 0.36908 0.73816 0.95717 1.00000
  Cr1 Cr 0.84136 0.68271 0.75000 1.00000
  Cr2 Cr 0.15864 0.31729 0.25000 1.00000
  N1 N 0.26641 0.53283 0.12925 1.00000
  N2 N 0.73359 0.46717 0.62925 1.00000
  N3 N 0.73359 0.46717 0.87075 1.00000
  N4 N 0.26641 0.53283 0.37075 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43347 0.86693 0.75000 1.00000
  N8 N 0.56653 0.13307 0.25000 1.00000
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