Zr3Sc(TaN2)4

Alexandria ALEX

Alex-ID: agm044453086 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Zr3Sc(TaN2)4

Alex-ID

agm044453086

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

181.77

Å³

晶胞参数 a

6.3652

晶胞参数 b

6.3652

晶胞参数 c

6.3652

α 角

59.86

β 角

59.86

γ 角

59.86

组成

元素组成（原子分数）

组成信息

化学式

Zr3Sc(TaN2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1258

eV/atom

形成能

-1.5500

eV/atom

校正后总能量

-167.8063

原始总能量

-167.8063

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8129

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

ScTaN2 ZrN TaN

计算时间

2024-08-15 01:19:03.644880

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: agm044453086).

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 agm044453086
data_agm044453086
_cell_length_a     6.36515
_cell_length_b     6.36515
_cell_length_c     6.36515
_cell_angle_alpha  59.85917
_cell_angle_beta   59.85917
_cell_angle_gamma  59.85917
_cell_volume       181.76961
_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
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74044 0.24906 0.24906 1.00000
  N2 N 0.24906 0.74044 0.24906 1.00000
  N3 N 0.25512 0.25512 0.25512 1.00000
  N4 N 0.24906 0.24906 0.74044 1.00000
  N5 N 0.75094 0.75094 0.25956 1.00000
  N6 N 0.74488 0.74488 0.74488 1.00000
  N7 N 0.75094 0.25956 0.75094 1.00000
  N8 N 0.25956 0.75094 0.75094 1.00000

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