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YTaN2

Alexandria ALEX

Alex-ID: agm005671582 · 空间群: Pnma (#62)

基础信息

化学式
YTaN2
Alex-ID
agm005671582
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
203.71
ų
晶胞参数 a
3.2574
Å
晶胞参数 b
5.6822
Å
晶胞参数 c
11.0057
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
YTaN2
Y
4.00 · 25.0%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-1.6180
eV/atom
校正后总能量
-162.7705
eV
原始总能量
-162.7705
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
2.0640
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1402_spg62

分解产物

TaN YN

计算时间

2023-07-13 03:40:44.707060

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: agm005671582).

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 agm005671582
data_agm005671582
_cell_length_a     3.25737
_cell_length_b     5.68224
_cell_length_c     11.00567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.70582
_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
  Y1 Y 0.75000 0.08941 0.13626 1.00000
  Y2 Y 0.25000 0.91059 0.86374 1.00000
  Y3 Y 0.75000 0.58941 0.36374 1.00000
  Y4 Y 0.25000 0.41059 0.63626 1.00000
  Ta1 Ta 0.25000 0.58312 0.11295 1.00000
  Ta2 Ta 0.25000 0.08312 0.38705 1.00000
  Ta3 Ta 0.75000 0.41688 0.88705 1.00000
  Ta4 Ta 0.75000 0.91688 0.61295 1.00000
  N1 N 0.75000 0.24124 0.49491 1.00000
  N2 N 0.25000 0.75876 0.50509 1.00000
  N3 N 0.75000 0.74124 0.00509 1.00000
  N4 N 0.25000 0.25876 0.99491 1.00000
  N5 N 0.75000 0.16024 0.75645 1.00000
  N6 N 0.25000 0.33976 0.25645 1.00000
  N7 N 0.75000 0.66024 0.74355 1.00000
  N8 N 0.25000 0.83976 0.24355 1.00000
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