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NaMgGaTe3

Alexandria ALEX

Alex-ID: agm005035779 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NaMgGaTe3
Alex-ID
agm005035779
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
407.84
ų
晶胞参数 a
4.2102
Å
晶胞参数 b
8.7979
Å
晶胞参数 c
11.4806
Å
α 角
106.45
°
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
NaMgGaTe3
Na
2.00 · 16.7%
Mg
2.00 · 16.7%
Ga
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0608
eV/atom
形成能
-0.6276
eV/atom
校正后总能量
-38.2670
eV
原始总能量
-38.2670
eV

电子结构

间接带隙
0.1238
eV
直接带隙
0.1329
eV
费米能级态密度
1.3501
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_492_spg11

分解产物

Na2Mg2Te3 NaGa3Te5 MgTe

计算时间

2022-07-06 05:49:06.772981

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: agm005035779).

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 agm005035779
data_agm005035779
_cell_length_a     4.21021
_cell_length_b     8.79791
_cell_length_c     11.48063
_cell_angle_alpha  106.45251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.84256
_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 0.25000 0.19671 0.16457 1.00000
  Na2 Na 0.75000 0.80329 0.83543 1.00000
  Mg1 Mg 0.25000 0.64432 0.09563 1.00000
  Mg2 Mg 0.75000 0.35568 0.90437 1.00000
  Ga1 Ga 0.25000 0.08155 0.62300 1.00000
  Ga2 Ga 0.75000 0.91845 0.37700 1.00000
  Te1 Te 0.75000 0.90934 0.14992 1.00000
  Te2 Te 0.25000 0.09066 0.85008 1.00000
  Te3 Te 0.25000 0.78537 0.46155 1.00000
  Te4 Te 0.75000 0.21463 0.53845 1.00000
  Te5 Te 0.75000 0.45812 0.16247 1.00000
  Te6 Te 0.25000 0.54188 0.83753 1.00000
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