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NaTbEr

Alexandria ALEX

Alex-ID: agm005659718 · 空间群: C2/m (#12)

基础信息

化学式
NaTbEr
Alex-ID
agm005659718
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
197.06
ų
晶胞参数 a
6.7043
Å
晶胞参数 b
6.7071
Å
晶胞参数 c
9.5803
Å
α 角
83.24
°
β 角
71.83
°
γ 角
30.46
°

组成

元素组成(原子分数)
组成信息
化学式
NaTbEr
Na
2.00 · 33.3%
Tb
2.00 · 33.3%
Er
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
0.1606
eV/atom
校正后总能量
-20.0646
eV
原始总能量
-20.0646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
8.4181
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7850_spg12

分解产物

Tb5Er4 TbEr2 Na

计算时间

2023-06-17 23:57:18.861731

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: agm005659718).

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 agm005659718
data_agm005659718
_cell_length_a     6.70430
_cell_length_b     6.70707
_cell_length_c     9.58031
_cell_angle_alpha  83.23773
_cell_angle_beta   71.83088
_cell_angle_gamma  30.46445
_cell_volume       197.06011
_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
  Na1 Na 0.27184 0.93768 0.90686 1.00000
  Na2 Na 0.96320 0.70159 0.94694 1.00000
  Tb1 Tb 0.94085 0.38639 0.29936 1.00000
  Tb2 Tb 0.29430 0.25372 0.55460 1.00000
  Er1 Er 0.97490 0.02287 0.60016 1.00000
  Er2 Er 0.26026 0.61719 0.25378 1.00000
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