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LaTc2AsN2

Alexandria ALEX

Alex-ID: agm004746973 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaTc2AsN2
Alex-ID
agm004746973
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
225.80
ų
晶胞参数 a
5.4742
Å
晶胞参数 b
6.3699
Å
晶胞参数 c
6.8156
Å
α 角
108.17
°
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
LaTc2AsN2
La
2.00 · 16.7%
Tc
4.00 · 33.3%
As
2.00 · 16.7%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2001
eV/atom
形成能
-0.6002
eV/atom
校正后总能量
-99.6302
eV
原始总能量
-99.6301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
5.5583
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_235_spg11

分解产物

La(Tc2As)2 Tc3N Tc2As3 LaTcN2

计算时间

2022-07-11 12:50:56.929025

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: agm004746973).

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 agm004746973
data_agm004746973
_cell_length_a     5.47421
_cell_length_b     6.36988
_cell_length_c     6.81555
_cell_angle_alpha  108.17265
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.80450
_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 0.75000 0.32357 0.70444 1.00000
  La2 La 0.25000 0.67643 0.29556 1.00000
  Tc1 Tc 0.49524 0.14218 0.19921 1.00000
  Tc2 Tc 0.00476 0.14218 0.19921 1.00000
  Tc3 Tc 0.99524 0.85782 0.80079 1.00000
  Tc4 Tc 0.50476 0.85782 0.80079 1.00000
  As1 As 0.25000 0.22642 0.92279 1.00000
  As2 As 0.75000 0.77358 0.07721 1.00000
  N1 N 0.25000 0.05718 0.36053 1.00000
  N2 N 0.25000 0.66851 0.65572 1.00000
  N3 N 0.75000 0.94282 0.63947 1.00000
  N4 N 0.75000 0.33149 0.34428 1.00000
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