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NdEr2TmIn4

Alexandria ALEX

Alex-ID: agm014396237 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NdEr2TmIn4
Alex-ID
agm014396237
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
213.38
ų
晶胞参数 a
5.3118
Å
晶胞参数 b
5.3118
Å
晶胞参数 c
7.5625
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdEr2TmIn4
Nd
1.00 · 12.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.4321
eV/atom
校正后总能量
-32.9048
eV
原始总能量
-32.9048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0253
eV
费米能级态密度
3.6389
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_54_spg6

分解产物

Nd2ErTmIn4 Er2TmIn3 NdErIn2

计算时间

2024-07-21 11:41:50.444804

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: agm014396237).

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 agm014396237
data_agm014396237
_cell_length_a     5.31176
_cell_length_b     5.31176
_cell_length_c     7.56253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.37542
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.74112 1.00000
  In2 In 0.00000 0.50000 0.25888 1.00000
  In3 In 0.50000 0.00000 0.25888 1.00000
  In4 In 0.50000 0.00000 0.74112 1.00000
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