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NdEr4Tm7

Alexandria ALEX

Alex-ID: agm003669900 · 空间群: C2/m (#12)

基础信息

化学式
NdEr4Tm7
Alex-ID
agm003669900
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
381.88
ų
晶胞参数 a
5.7816
Å
晶胞参数 b
11.4009
Å
晶胞参数 c
6.6508
Å
α 角
83.05
°
β 角
64.24
°
γ 角
75.31
°

组成

元素组成(原子分数)
组成信息
化学式
NdEr4Tm7
Nd
1.00 · 8.3%
Er
4.00 · 33.3%
Tm
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2992
eV/atom
形成能
0.2898
eV/atom
校正后总能量
-50.8465
eV
原始总能量
-50.8465
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
21.0785
总磁矩
-0.0002
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

ErTm2 Er2Tm Nd

计算时间

2022-04-20 12:26:23.301127

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: agm003669900).

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 agm003669900
data_agm003669900
_cell_length_a     5.78160
_cell_length_b     11.40090
_cell_length_c     6.65083
_cell_angle_alpha  83.04560
_cell_angle_beta   64.23681
_cell_angle_gamma  75.31178
_cell_volume       381.88345
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.63096 0.22584 0.51223 1.00000
  Er2 Er 0.36904 0.77416 0.48777 1.00000
  Er3 Er 0.74901 0.68422 0.81777 1.00000
  Er4 Er 0.25099 0.31578 0.18223 1.00000
  Tm1 Tm 0.78875 0.92274 0.49977 1.00000
  Tm2 Tm 0.21125 0.07726 0.50023 1.00000
  Tm3 Tm 0.05842 0.66907 0.21409 1.00000
  Tm4 Tm 0.94158 0.33093 0.78591 1.00000
  Tm5 Tm 0.36410 0.50453 0.76727 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63590 0.49547 0.23273 1.00000
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