导航

HEAS Data Platform · 材料科学计算数据库

SrTcN2

Alexandria ALEX

Alex-ID: agm005646975 · 空间群: Cmce (#64)

基础信息

化学式
SrTcN2
Alex-ID
agm005646975
元素数
3
位点数
16
空间群
Cmce (#64)
晶系
orthorhombic
体积
244.66
ų
晶胞参数 a
5.1982
Å
晶胞参数 b
6.8805
Å
晶胞参数 c
7.3878
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.19
°

组成

元素组成(原子分数)
组成信息
化学式
SrTcN2
Sr
4.00 · 25.0%
Tc
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.6665
eV/atom
校正后总能量
-122.5065
eV
原始总能量
-122.5065
eV

电子结构

间接带隙
0.4227
eV
直接带隙
0.6441
eV
费米能级态密度
-0.3737
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_55_spg64

分解产物

SrTcN2

计算时间

2023-07-13 03:34:07.068139

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: agm005646975).

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 agm005646975
data_agm005646975
_cell_length_a     5.19821
_cell_length_b     6.88047
_cell_length_c     7.38783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.19447
_cell_volume       244.65636
_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
  Sr1 Sr 0.66697 0.33394 0.08649 1.00000
  Sr2 Sr 0.33303 0.66606 0.91351 1.00000
  Sr3 Sr 0.83303 0.66606 0.58649 1.00000
  Sr4 Sr 0.16697 0.33394 0.41351 1.00000
  Tc1 Tc 0.92863 0.85726 0.15269 1.00000
  Tc2 Tc 0.07137 0.14274 0.84731 1.00000
  Tc3 Tc 0.57137 0.14274 0.65269 1.00000
  Tc4 Tc 0.42863 0.85726 0.34731 1.00000
  N1 N 0.59062 0.18123 0.40249 1.00000
  N2 N 0.40938 0.81877 0.59751 1.00000
  N3 N 0.90938 0.81877 0.90249 1.00000
  N4 N 0.09062 0.18123 0.09751 1.00000
  N5 N 0.57834 0.65667 0.25000 1.00000
  N6 N 0.92166 0.34333 0.75000 1.00000
  N7 N 0.42166 0.34333 0.75000 1.00000
  N8 N 0.07834 0.65667 0.25000 1.00000
获取直接链接