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DySc3(MoN3)2

Alexandria ALEX

Alex-ID: agm029064848 · 空间群: C2/m (#12)

基础信息

化学式
DySc3(MoN3)2
Alex-ID
agm029064848
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
137.61
ų
晶胞参数 a
7.1991
Å
晶胞参数 b
7.1991
Å
晶胞参数 c
6.4034
Å
α 角
75.30
°
β 角
75.30
°
γ 角
25.43
°

组成

元素组成(原子分数)
组成信息
化学式
DySc3(MoN3)2
Dy
1.00 · 8.3%
Sc
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0780
eV/atom
形成能
-1.5226
eV/atom
校正后总能量
-111.2466
eV
原始总能量
-111.2466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
3.0549
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

DyMoN2 Sc2MoN3 ScN

计算时间

2024-10-15 03:18:45.510858

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: agm029064848).

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 agm029064848
data_agm029064848
_cell_length_a     7.19907
_cell_length_b     7.19907
_cell_length_c     6.40339
_cell_angle_alpha  75.29915
_cell_angle_beta   75.29915
_cell_angle_gamma  25.43211
_cell_volume       137.60971
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.16733 0.16733 0.16666 1.00000
  Sc3 Sc 0.83267 0.83267 0.83334 1.00000
  Mo1 Mo 0.17949 0.17949 0.63971 1.00000
  Mo2 Mo 0.82051 0.82051 0.36029 1.00000
  N1 N 0.67377 0.67377 0.90229 1.00000
  N2 N 0.33545 0.33545 0.59054 1.00000
  N3 N 0.32623 0.32623 0.09771 1.00000
  N4 N 0.99808 0.99808 0.26394 1.00000
  N5 N 0.00192 0.00192 0.73606 1.00000
  N6 N 0.66455 0.66455 0.40946 1.00000
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