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Pr3Nd2TmSe6

Alexandria ALEX

Alex-ID: agm036972761 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr3Nd2TmSe6
Alex-ID
agm036972761
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
317.34
ų
晶胞参数 a
7.2899
Å
晶胞参数 b
7.2899
Å
晶胞参数 c
7.3201
Å
α 角
80.48
°
β 角
99.52
°
γ 角
59.84
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Nd2TmSe6
Pr
3.00 · 25.0%
Nd
2.00 · 16.7%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.8105
eV/atom
校正后总能量
-71.0376
eV
原始总能量
-71.0376
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
5.4293
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

PrTmSe2 PrNd4Se5 Pr4NdSe5

计算时间

2024-12-06 05:37:15

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: agm036972761).

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 agm036972761
data_agm036972761
_cell_length_a     7.28994
_cell_length_b     7.28994
_cell_length_c     7.32009
_cell_angle_alpha  80.48207
_cell_angle_beta   99.51793
_cell_angle_gamma  59.84168
_cell_volume       317.33662
_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 0.17435 0.17435 0.50000 1.00000
  Pr2 Pr 0.82565 0.82565 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33266 0.33266 0.00000 1.00000
  Nd2 Nd 0.66734 0.66734 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39944 0.92085 0.23795 1.00000
  Se2 Se 0.23892 0.76108 0.75579 1.00000
  Se3 Se 0.60056 0.07915 0.76205 1.00000
  Se4 Se 0.07915 0.60056 0.23795 1.00000
  Se5 Se 0.76108 0.23892 0.24421 1.00000
  Se6 Se 0.92085 0.39944 0.76205 1.00000
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