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Tb4Er3ZrN8

Alexandria ALEX

Alex-ID: agm044886155 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb4Er3ZrN8
Alex-ID
agm044886155
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
229.09
ų
晶胞参数 a
6.8714
Å
晶胞参数 b
6.8714
Å
晶胞参数 c
6.8714
Å
α 角
59.94
°
β 角
59.94
°
γ 角
59.94
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Er3ZrN8
Tb
4.00 · 25.0%
Er
3.00 · 18.8%
Zr
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-1.9163
eV/atom
校正后总能量
-135.0458
eV
原始总能量
-135.0458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6556
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Tb5ZrN6 TbN Er5ZrN6

计算时间

2024-12-08 19:27:13

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: agm044886155).

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 agm044886155
data_agm044886155
_cell_length_a     6.87140
_cell_length_b     6.87140
_cell_length_c     6.87140
_cell_angle_alpha  59.93800
_cell_angle_beta   59.93800
_cell_angle_gamma  59.93800
_cell_volume       229.09139
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75493 0.24204 0.24204 1.00000
  N2 N 0.24204 0.75493 0.24204 1.00000
  N3 N 0.25157 0.25157 0.25157 1.00000
  N4 N 0.24204 0.24204 0.75493 1.00000
  N5 N 0.75796 0.75796 0.24507 1.00000
  N6 N 0.74843 0.74843 0.74843 1.00000
  N7 N 0.75796 0.24507 0.75796 1.00000
  N8 N 0.24507 0.75796 0.75796 1.00000
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