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Nd2Tm4Ge3O2

Alexandria ALEX

Alex-ID: agm004489028 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Nd2Tm4Ge3O2
Alex-ID
agm004489028
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
243.38
ų
晶胞参数 a
4.5084
Å
晶胞参数 b
4.5084
Å
晶胞参数 c
12.3911
Å
α 角
100.48
°
β 角
100.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Tm4Ge3O2
Nd
2.00 · 18.2%
Tm
4.00 · 36.4%
Ge
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-1.7337
eV/atom
校正后总能量
-70.2701
eV
原始总能量
-68.8655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
7.9103
总磁矩
0.3921
μB

其他信息

原型 ID

A2B2C3D4_42_spg139

分解产物

Nd4Ge3 Tm5Ge3 Tm2O3 Nd

计算时间

2022-06-18 05:07:00.124041

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: agm004489028).

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 agm004489028
data_agm004489028
_cell_length_a     4.50837
_cell_length_b     4.50837
_cell_length_c     12.39114
_cell_angle_alpha  100.48156
_cell_angle_beta   100.48156
_cell_angle_gamma  90.00000
_cell_volume       243.37700
_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 0.30211 0.30211 0.60423 1.00000
  Nd2 Nd 0.69789 0.69789 0.39577 1.00000
  Tm1 Tm 0.42068 0.92068 0.84137 1.00000
  Tm2 Tm 0.92068 0.42068 0.84137 1.00000
  Tm3 Tm 0.07932 0.57932 0.15863 1.00000
  Tm4 Tm 0.57932 0.07932 0.15863 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17043 0.17043 0.34085 1.00000
  Ge3 Ge 0.82957 0.82957 0.65915 1.00000
  O1 O 0.41127 0.41127 0.82253 1.00000
  O2 O 0.58873 0.58873 0.17747 1.00000
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