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TbCe2ReN5

Alexandria ALEX

Alex-ID: agm005147155 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
TbCe2ReN5
Alex-ID
agm005147155
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
252.50
ų
晶胞参数 a
6.6023
Å
晶胞参数 b
6.6023
Å
晶胞参数 c
7.4397
Å
α 角
116.34
°
β 角
116.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbCe2ReN5
Tb
2.00 · 11.1%
Ce
4.00 · 22.2%
Re
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-1.2366
eV/atom
校正后总能量
-159.6798
eV
原始总能量
-159.6798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.6002
总磁矩
0.0020
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Ce3ReN6 TbN Re

计算时间

2023-01-16 16:28:39.406076

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: agm005147155).

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 agm005147155
data_agm005147155
_cell_length_a     6.60231
_cell_length_b     6.60231
_cell_length_c     7.43966
_cell_angle_alpha  116.34175
_cell_angle_beta   116.34175
_cell_angle_gamma  90.00000
_cell_volume       252.49904
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.17253 0.32747 0.00000 1.00000
  Ce2 Ce 0.67253 0.17253 1.00000 1.00000
  Ce3 Ce 0.32747 0.82747 0.00000 1.00000
  Ce4 Ce 0.82747 0.67253 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99126 0.49126 0.29007 1.00000
  N2 N 0.70119 0.20119 0.70993 1.00000
  N3 N 0.00874 0.50874 0.70993 1.00000
  N4 N 0.20119 0.00874 0.70993 1.00000
  N5 N 0.50874 0.70119 0.70993 1.00000
  N6 N 0.79881 0.99126 0.29007 1.00000
  N7 N 0.49126 0.29881 0.29007 1.00000
  N8 N 0.29881 0.79881 0.29007 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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