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Ta2AuN

Alexandria ALEX

Alex-ID: agm002292121 · 空间群: Cmcm (#63)

基础信息

化学式
Ta2AuN
Alex-ID
agm002292121
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
115.10
ų
晶胞参数 a
2.9753
Å
晶胞参数 b
4.3964
Å
晶胞参数 c
8.9240
Å
α 角
90.00
°
β 角
99.60
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2AuN
N
2.00 · 25.0%
Au
2.00 · 25.0%
Ta
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1164
eV/atom
形成能
-0.6693
eV/atom
校正后总能量
-75.2250
eV
原始总能量
-75.2250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0926
eV
费米能级态密度
3.6779
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_72_spg63

分解产物

Ta2N Au

计算时间

2023-03-26 11:41:02.785509

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: agm002292121).

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 agm002292121
data_agm002292121
_cell_length_a     2.97534
_cell_length_b     4.39644
_cell_length_c     8.92399
_cell_angle_alpha  90.00000
_cell_angle_beta   99.60447
_cell_angle_gamma  90.00000
_cell_volume       115.09768
_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
  N1 N 0.79625 0.75000 0.59278 1.00000
  N2 N 0.20375 0.25000 0.40722 1.00000
  Au1 Au 0.04549 0.75000 0.09110 1.00000
  Au2 Au 0.95451 0.25000 0.90890 1.00000
  Ta1 Ta 0.61260 0.25000 0.22556 1.00000
  Ta2 Ta 0.38740 0.75000 0.77444 1.00000
  Ta3 Ta 0.79815 0.25000 0.59525 1.00000
  Ta4 Ta 0.20185 0.75000 0.40475 1.00000
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