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Nd4Er2Tl3O2

Alexandria ALEX

Alex-ID: agm004489554 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Nd4Er2Tl3O2
Alex-ID
agm004489554
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
294.82
ų
晶胞参数 a
4.8418
Å
晶胞参数 b
4.8418
Å
晶胞参数 c
13.0335
Å
α 角
100.70
°
β 角
100.70
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Er2Tl3O2
Nd
4.00 · 36.4%
Er
2.00 · 18.2%
Tl
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1615
eV/atom
形成能
-1.2965
eV/atom
校正后总能量
-59.4918
eV
原始总能量
-58.0873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.9834
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Nd2Er2Tl2O Nd2Er3Tl4 Nd5Tl3 Er2O3

计算时间

2022-06-18 05:35:44.569863

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: agm004489554).

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 agm004489554
data_agm004489554
_cell_length_a     4.84183
_cell_length_b     4.84183
_cell_length_c     13.03353
_cell_angle_alpha  100.70459
_cell_angle_beta   100.70459
_cell_angle_gamma  90.00000
_cell_volume       294.81924
_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 0.41274 0.91274 0.82548 1.00000
  Nd2 Nd 0.91274 0.41274 0.82548 1.00000
  Nd3 Nd 0.08726 0.58726 0.17452 1.00000
  Nd4 Nd 0.58726 0.08726 0.17452 1.00000
  Er1 Er 0.30258 0.30258 0.60517 1.00000
  Er2 Er 0.69742 0.69742 0.39483 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.17895 0.17895 0.35789 1.00000
  Tl3 Tl 0.82105 0.82105 0.64211 1.00000
  O1 O 0.39132 0.39132 0.78263 1.00000
  O2 O 0.60868 0.60868 0.21737 1.00000
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