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NaPrGe2

Alexandria ALEX

Alex-ID: agm005693333 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
NaPrGe2
Alex-ID
agm005693333
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
410.78
ų
晶胞参数 a
4.4756
Å
晶胞参数 b
6.8027
Å
晶胞参数 c
13.4920
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
NaPrGe2
Na
4.00 · 25.0%
Pr
4.00 · 25.0%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-0.5038
eV/atom
校正后总能量
-69.4109
eV
原始总能量
-69.4109
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
3.7896
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3002_spg38

分解产物

Pr3Ge5 Na NaGe

计算时间

2023-07-12 08:01:43.353108

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: agm005693333).

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 agm005693333
data_agm005693333
_cell_length_a     4.47562
_cell_length_b     6.80272
_cell_length_c     13.49198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.78186
_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
  Na1 Na 0.75000 0.25317 0.02760 1.00000
  Na2 Na 0.25000 0.74683 0.97240 1.00000
  Na3 Na 0.75000 0.75317 0.47240 1.00000
  Na4 Na 0.25000 0.24683 0.52760 1.00000
  Pr1 Pr 0.75000 0.25695 0.30069 1.00000
  Pr2 Pr 0.25000 0.74305 0.69931 1.00000
  Pr3 Pr 0.75000 0.75695 0.19931 1.00000
  Pr4 Pr 0.25000 0.24305 0.80069 1.00000
  Ge1 Ge 0.25000 0.94650 0.34158 1.00000
  Ge2 Ge 0.75000 0.05350 0.65842 1.00000
  Ge3 Ge 0.25000 0.44650 0.15842 1.00000
  Ge4 Ge 0.75000 0.55350 0.84158 1.00000
  Ge5 Ge 0.25000 0.06697 0.15787 1.00000
  Ge6 Ge 0.75000 0.93303 0.84213 1.00000
  Ge7 Ge 0.25000 0.56697 0.34213 1.00000
  Ge8 Ge 0.75000 0.43303 0.65787 1.00000
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