BaSr3(TcN3)2

Alexandria ALEX

Alex-ID: agm040684747 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

BaSr3(TcN3)2

Alex-ID

agm040684747

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

249.76

Å³

晶胞参数 a

6.3157

晶胞参数 b

6.3149

晶胞参数 c

7.2313

α 角

89.97

β 角

89.96

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

BaSr3(TcN3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8184

eV/atom

校正后总能量

-85.2592

原始总能量

-85.2592

电子结构

间接带隙

1.3769

直接带隙

1.3977

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_27_spg164

分解产物

BaSr3(TcN3)2

计算时间

2024-09-20 14:41:11.600690

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: agm040684747).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040684747
data_agm040684747
_cell_length_a     6.31568
_cell_length_b     6.31495
_cell_length_c     7.23128
_cell_angle_alpha  89.96967
_cell_angle_beta   89.95562
_cell_angle_gamma  59.99755
_cell_volume       249.76108
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.33343 0.33333 0.77367 1.00000
  Sr2 Sr 0.66657 0.66667 0.22633 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66676 0.66664 0.74778 1.00000
  Tc2 Tc 0.33324 0.33336 0.25222 1.00000
  N1 N 0.64338 0.08739 0.23167 1.00000
  N2 N 0.08734 0.26924 0.23110 1.00000
  N3 N 0.26914 0.64349 0.23153 1.00000
  N4 N 0.91266 0.73076 0.76890 1.00000
  N5 N 0.35662 0.91261 0.76833 1.00000
  N6 N 0.73086 0.35651 0.76847 1.00000

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