Ca7TeN6

Alexandria ALEX

Alex-ID: agm005258571 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ca7TeN6

Alex-ID

agm005258571

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

483.51

Å³

晶胞参数 a

9.2017

晶胞参数 b

9.2017

晶胞参数 c

9.2017

α 角

138.39

β 角

98.59

γ 角

95.91

组成

元素组成（原子分数）

组成信息

化学式

Ca7TeN6

14.00 · 50.0%

2.00 · 7.1%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.3105

eV/atom

形成能

-0.6936

eV/atom

校正后总能量

-149.1613

原始总能量

-149.1613

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

6.7637

总磁矩

3.4846

μB

其他信息

原型 ID

AB6C7_5_spg72

分解产物

Ca6Te3N2 Ca3N2 CaN2

计算时间

2023-05-11 19:20:23.660842

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: agm005258571).

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 agm005258571
data_agm005258571
_cell_length_a     9.20172
_cell_length_b     9.20172
_cell_length_c     9.20172
_cell_angle_alpha  138.38639
_cell_angle_beta   98.59126
_cell_angle_gamma  95.91051
_cell_volume       483.50517
_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 0.95197 0.28269 0.23466 1.00000
  Ca2 Ca 0.04803 0.71731 0.76534 1.00000
  Ca3 Ca 0.45197 0.21731 0.66928 1.00000
  Ca4 Ca 0.54803 0.78269 0.33072 1.00000
  Ca5 Ca 0.15186 0.50021 0.91148 1.00000
  Ca6 Ca 0.58872 0.24037 0.08852 1.00000
  Ca7 Ca 0.91128 0.99979 0.65165 1.00000
  Ca8 Ca 0.34814 0.25963 0.34835 1.00000
  Ca9 Ca 0.84814 0.49979 0.08852 1.00000
  Ca10 Ca 0.41128 0.75963 0.91148 1.00000
  Ca11 Ca 0.08872 0.00021 0.34835 1.00000
  Ca12 Ca 0.65186 0.74037 0.65165 1.00000
  Ca13 Ca 0.25000 0.75000 0.50000 1.00000
  Ca14 Ca 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.25000 0.25000 0.00000 1.00000
  Te2 Te 0.75000 0.75000 0.00000 1.00000
  N1 N 0.07123 0.40654 0.09251 1.00000
  N2 N 0.31403 0.97872 0.90749 1.00000
  N3 N 0.18597 0.09346 0.66469 1.00000
  N4 N 0.42877 0.52128 0.33531 1.00000
  N5 N 0.92877 0.59346 0.90749 1.00000
  N6 N 0.68597 0.02128 0.09251 1.00000
  N7 N 0.81403 0.90654 0.33531 1.00000
  N8 N 0.57123 0.47872 0.66469 1.00000
  N9 N 0.35246 0.88867 0.24112 1.00000
  N10 N 0.64754 0.11133 0.75888 1.00000
  N11 N 0.85246 0.61133 0.46379 1.00000
  N12 N 0.14754 0.38867 0.53621 1.00000

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