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Dy(Sc3C4)2

Alexandria ALEX

Alex-ID: agm072745352 · 空间群: P-1 (#2)

基础信息

化学式
Dy(Sc3C4)2
Alex-ID
agm072745352
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
198.04
ų
晶胞参数 a
4.2966
Å
晶胞参数 b
6.5625
Å
晶胞参数 c
7.2315
Å
α 角
81.12
°
β 角
87.08
°
γ 角
79.52
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(Sc3C4)2
Dy
1.00 · 6.7%
Sc
6.00 · 40.0%
C
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1021
eV/atom
形成能
-0.3194
eV/atom
校正后总能量
-121.1753
eV
原始总能量
-121.1753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.9778
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C8_272_spg148

分解产物

ScC Dy3C4 Sc3C4

计算时间

2024-10-05 13:20:30.880551

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: agm072745352).

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 agm072745352
data_agm072745352
_cell_length_a     4.29655
_cell_length_b     6.56247
_cell_length_c     7.23153
_cell_angle_alpha  81.12318
_cell_angle_beta   87.08416
_cell_angle_gamma  79.51625
_cell_volume       198.04062
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.30848 0.87034 0.42910 1.00000
  Sc2 Sc 0.53649 0.69798 0.83782 1.00000
  Sc3 Sc 0.09716 0.42113 0.70006 1.00000
  Sc4 Sc 0.69152 0.12966 0.57090 1.00000
  Sc5 Sc 0.46351 0.30202 0.16218 1.00000
  Sc6 Sc 0.90284 0.57887 0.29994 1.00000
  C1 C 0.03662 0.78289 0.70939 1.00000
  C2 C 0.96338 0.21711 0.29061 1.00000
  C3 C 0.44159 0.18517 0.87410 1.00000
  C4 C 0.34924 0.67539 0.17498 1.00000
  C5 C 0.82470 0.76511 0.56273 1.00000
  C6 C 0.55841 0.81483 0.12590 1.00000
  C7 C 0.65076 0.32461 0.82502 1.00000
  C8 C 0.17530 0.23489 0.43727 1.00000
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