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La2Ti2Ge2N

Alexandria ALEX

Alex-ID: agm024491553 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Ti2Ge2N
Alex-ID
agm024491553
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
142.82
ų
晶胞参数 a
8.6198
Å
晶胞参数 b
8.6198
Å
晶胞参数 c
8.6198
Å
α 角
151.79
°
β 角
151.79
°
γ 角
40.32
°

组成

元素组成（原子分数）
组成信息
化学式
La2Ti2Ge2N
La
2.00 · 28.6%
Ti
2.00 · 28.6%
Ge
2.00 · 28.6%
N
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-1.1105
eV/atom
校正后总能量
-50.6055
eV
原始总能量
-50.6055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
6.3476
总磁矩
0.4207
μB

其他信息

原型 ID

AB2C2D2_19_spg139

分解产物

Ti6N5 Ti3GeN La4Ge3 LaGe

计算时间

2024-09-05 02:46:58.849169

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: agm024491553).

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 agm024491553
data_agm024491553
_cell_length_a     8.61984
_cell_length_b     8.61984
_cell_length_c     8.61984
_cell_angle_alpha  151.79027
_cell_angle_beta   151.79027
_cell_angle_gamma  40.31966
_cell_volume       142.82452
_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
  La1 La 0.16510 0.16510 0.00000 1.00000
  La2 La 0.83490 0.83490 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.38465 0.38465 0.00000 1.00000
  Ge2 Ge 0.61535 0.61535 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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