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CaTcN2

Alexandria ALEX

Alex-ID: agm005682125 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CaTcN2
Alex-ID
agm005682125
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
225.81
ų
晶胞参数 a
3.2182
Å
晶胞参数 b
5.8890
Å
晶胞参数 c
11.9146
Å
α 角
90.00
°
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
CaTcN2
Ca
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
0.0000
eV/atom
形成能
-0.7552
eV/atom
校正后总能量
-125.1753
eV
原始总能量
-125.1753
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
2.8272
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_229_spg62

分解产物

CaTcN2

计算时间

2023-07-13 02:54:38.047463

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: agm005682125).

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 agm005682125
data_agm005682125
_cell_length_a     3.21821
_cell_length_b     5.88898
_cell_length_c     11.91462
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.80560
_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
  Ca1 Ca 0.75000 0.09128 0.16559 1.00000
  Ca2 Ca 0.25000 0.90872 0.83441 1.00000
  Ca3 Ca 0.75000 0.59128 0.33441 1.00000
  Ca4 Ca 0.25000 0.40872 0.66559 1.00000
  Tc1 Tc 0.25000 0.62384 0.05954 1.00000
  Tc2 Tc 0.25000 0.12384 0.44046 1.00000
  Tc3 Tc 0.75000 0.37616 0.94046 1.00000
  Tc4 Tc 0.75000 0.87616 0.55954 1.00000
  N1 N 0.75000 0.22349 0.53957 1.00000
  N2 N 0.25000 0.77651 0.46043 1.00000
  N3 N 0.75000 0.72349 0.96043 1.00000
  N4 N 0.25000 0.27651 0.03957 1.00000
  N5 N 0.75000 0.24067 0.80522 1.00000
  N6 N 0.25000 0.25933 0.30522 1.00000
  N7 N 0.75000 0.74067 0.69478 1.00000
  N8 N 0.25000 0.75933 0.19478 1.00000
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