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NaLaGe2

Alexandria ALEX

Alex-ID: agm005693276 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
NaLaGe2
Alex-ID
agm005693276
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
420.50
ų
晶胞参数 a
4.5417
Å
晶胞参数 b
6.8886
Å
晶胞参数 c
13.4406
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
NaLaGe2
Na
4.00 · 25.0%
La
4.00 · 25.0%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
-0.5289
eV/atom
校正后总能量
-70.3870
eV
原始总能量
-70.3870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0408
eV
费米能级态密度
2.5604
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7591_spg62

分解产物

La3Ge5 Na NaGe

计算时间

2023-07-14 17:11:10.038200

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: agm005693276).

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 agm005693276
data_agm005693276
_cell_length_a     4.54173
_cell_length_b     6.88856
_cell_length_c     13.44064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.50416
_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 0.27088 0.03140 1.00000
  Na2 Na 0.25000 0.72912 0.96860 1.00000
  Na3 Na 0.75000 0.77088 0.46860 1.00000
  Na4 Na 0.25000 0.22912 0.53140 1.00000
  La1 La 0.75000 0.28371 0.30494 1.00000
  La2 La 0.25000 0.71629 0.69506 1.00000
  La3 La 0.75000 0.78371 0.19506 1.00000
  La4 La 0.25000 0.21629 0.80494 1.00000
  Ge1 Ge 0.25000 0.97019 0.33947 1.00000
  Ge2 Ge 0.75000 0.02981 0.66053 1.00000
  Ge3 Ge 0.25000 0.47019 0.16053 1.00000
  Ge4 Ge 0.75000 0.52981 0.83947 1.00000
  Ge5 Ge 0.25000 0.09500 0.15721 1.00000
  Ge6 Ge 0.75000 0.90500 0.84279 1.00000
  Ge7 Ge 0.25000 0.59500 0.34279 1.00000
  Ge8 Ge 0.75000 0.40500 0.65721 1.00000
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