导航

HEAS Data Platform · 材料科学计算数据库

Y2TaGeN5

Alexandria ALEX

Alex-ID: agm005149247 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y2TaGeN5
Alex-ID
agm005149247
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
222.02
ų
晶胞参数 a
3.1825
Å
晶胞参数 b
7.0346
Å
晶胞参数 c
10.1808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.07
°

组成

元素组成(原子分数)
组成信息
化学式
Y2TaGeN5
Y
4.00 · 22.2%
Ta
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-1.2952
eV/atom
校正后总能量
-161.6301
eV
原始总能量
-161.6301
eV

电子结构

间接带隙
0.4251
eV
直接带隙
0.6396
eV
费米能级态密度
0.0164
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

YN6 Y(TaN2)2 YN Ge3N4

计算时间

2023-01-25 19:05:33.852635

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: agm005149247).

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 agm005149247
data_agm005149247
_cell_length_a     3.18253
_cell_length_b     7.03455
_cell_length_c     10.18076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07385
_cell_volume       222.01534
_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 0.87023 0.74046 0.77909 1.00000
  Y2 Y 0.11808 0.23615 0.71188 1.00000
  Y3 Y 0.12977 0.25954 0.27909 1.00000
  Y4 Y 0.88192 0.76385 0.21188 1.00000
  Ta1 Ta 0.77469 0.54938 0.50417 1.00000
  Ta2 Ta 0.22531 0.45062 0.00417 1.00000
  Ge1 Ge 0.50887 0.01774 0.97296 1.00000
  Ge2 Ge 0.49113 0.98226 0.47296 1.00000
  N1 N 0.37064 0.74128 0.00948 1.00000
  N2 N 0.70375 0.40749 0.86881 1.00000
  N3 N 0.50026 0.00051 0.79019 1.00000
  N4 N 0.28566 0.57131 0.64180 1.00000
  N5 N 0.94074 0.88147 0.54559 1.00000
  N6 N 0.62936 0.25872 0.50948 1.00000
  N7 N 0.29625 0.59251 0.36881 1.00000
  N8 N 0.49974 0.99949 0.29019 1.00000
  N9 N 0.71434 0.42869 0.14180 1.00000
  N10 N 0.05926 0.11853 0.04559 1.00000
获取直接链接