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YTmN

Alexandria ALEX

Alex-ID: agm005663000 · 空间群: P-6m2 (#187)

基础信息

化学式
YTmN
Alex-ID
agm005663000
元素数
3
位点数
6
空间群
P-6m2 (#187)
晶系
hexagonal
体积
121.72
ų
晶胞参数 a
3.4692
Å
晶胞参数 b
3.4692
Å
晶胞参数 c
11.6769
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
YTmN
Y
2.00 · 33.3%
Tm
2.00 · 33.3%
N
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
-1.2475
eV/atom
校正后总能量
-45.2589
eV
原始总能量
-45.2589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
3.6956
总磁矩
0.6737
μB

其他信息

原型 ID

ABC_8349_spg187

分解产物

TmN Y

计算时间

2023-06-19 11:49:31.586637

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: agm005663000).

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 agm005663000
data_agm005663000
_cell_length_a     3.46923
_cell_length_b     3.46923
_cell_length_c     11.67685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99229
_cell_volume       121.71855
_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 0.50017 0.49983 0.00000 1.00000
  Y2 Y 0.83287 0.16713 0.50000 1.00000
  Tm1 Tm 0.16674 0.83326 0.76813 1.00000
  Tm2 Tm 0.16674 0.83326 0.23187 1.00000
  N1 N 0.83345 0.16655 0.13407 1.00000
  N2 N 0.83345 0.16655 0.86593 1.00000
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