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BaTcN2

Alexandria ALEX

Alex-ID: agm074202128 · 空间群: C2 (#5)

基础信息

化学式
BaTcN2
Alex-ID
agm074202128
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
239.80
ų
晶胞参数 a
6.2887
Å
晶胞参数 b
6.2887
Å
晶胞参数 c
7.8620
Å
α 角
71.23
°
β 角
108.77
°
γ 角
124.09
°

组成

元素组成(原子分数)
组成信息
化学式
BaTcN2
Ba
3.00 · 25.0%
Tc
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6481
eV/atom
校正后总能量
-92.3580
eV
原始总能量
-92.3580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7628
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_12381_spg5

分解产物

BaTcN2

计算时间

2025-01-15 04:57:25

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: agm074202128).

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 agm074202128
data_agm074202128
_cell_length_a     6.28866
_cell_length_b     6.28866
_cell_length_c     7.86200
_cell_angle_alpha  71.22894
_cell_angle_beta   108.77106
_cell_angle_gamma  124.09064
_cell_volume       239.79601
_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 0.60844 0.12182 0.81652 1.00000
  Ba2 Ba 0.82420 0.82420 0.50000 1.00000
  Ba3 Ba 0.12182 0.60844 0.18348 1.00000
  Tc1 Tc 0.21604 0.54985 0.64939 1.00000
  Tc2 Tc 0.54985 0.21604 0.35061 1.00000
  Tc3 Tc 0.41942 0.41942 0.00000 1.00000
  N1 N 0.55294 0.56609 0.21591 1.00000
  N2 N 0.42692 0.10815 0.09994 1.00000
  N3 N 0.87353 0.37050 0.51149 1.00000
  N4 N 0.37050 0.87353 0.48851 1.00000
  N5 N 0.10815 0.42692 0.90006 1.00000
  N6 N 0.56609 0.55294 0.78409 1.00000
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