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Sm2DyTaN4

Alexandria ALEX

Alex-ID: agm004842016 · 空间群: P2/m (#10)

基础信息

化学式
Sm2DyTaN4
Alex-ID
agm004842016
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
112.25
ų
晶胞参数 a
3.3853
Å
晶胞参数 b
5.8871
Å
晶胞参数 c
5.9523
Å
α 角
108.87
°
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
Sm2DyTaN4
Sm
2.00 · 25.0%
Dy
1.00 · 12.5%
Ta
1.00 · 12.5%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0461
eV/atom
形成能
-1.6175
eV/atom
校正后总能量
-70.6530
eV
原始总能量
-70.6530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
1.8027
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

SmTaN2 SmN DyN

计算时间

2022-07-18 11:16:31.061246

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: agm004842016).

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 agm004842016
data_agm004842016
_cell_length_a     3.38528
_cell_length_b     5.88714
_cell_length_c     5.95231
_cell_angle_alpha  108.86628
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.25385
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.22192 0.21603 1.00000
  N2 N 0.50000 0.77808 0.78397 1.00000
  N3 N 0.00000 0.23424 0.77822 1.00000
  N4 N 0.00000 0.76576 0.22178 1.00000
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