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PrNd2TmTe5

Alexandria ALEX

Alex-ID: agm005174141 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PrNd2TmTe5
Alex-ID
agm005174141
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
355.56
ų
晶胞参数 a
5.4822
Å
晶胞参数 b
5.4822
Å
晶胞参数 c
11.8305
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
PrNd2TmTe5
Pr
1.00 · 11.1%
Nd
2.00 · 22.2%
Tm
1.00 · 11.1%
Te
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.5867
eV/atom
形成能
-0.8592
eV/atom
校正后总能量
-42.2411
eV
原始总能量
-42.2411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
5.2656
总磁矩
0.4991
μB

其他信息

原型 ID

ABC2D5_388_spg123

分解产物

Pr2(NdTe2)3 Nd5Te6 Tm3Te4 Tm2Te3

计算时间

2023-01-19 13:51:22.544981

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: agm005174141).

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 agm005174141
data_agm005174141
_cell_length_a     5.48216
_cell_length_b     5.48216
_cell_length_c     11.83055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.55570
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.34141 1.00000
  Nd2 Nd 0.50000 0.50000 0.65859 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.74793 1.00000
  Te4 Te 0.00000 0.00000 0.25207 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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