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CaDy9Tc2

Alexandria ALEX

Alex-ID: agm101972736 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
CaDy9Tc2
Alex-ID
agm101972736
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
361.20
ų
晶胞参数 a
10.5448
Å
晶胞参数 b
10.5448
Å
晶胞参数 c
3.7509
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaDy9Tc2
Ca
1.00 · 8.3%
Dy
9.00 · 75.0%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1135
eV/atom
形成能
0.0428
eV/atom
校正后总能量
-63.6546
eV
原始总能量
-63.6546
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
12.8995
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_107_spg65

分解产物

Dy3Tc Ca Dy

计算时间

2025-05-19 06:28:16

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: agm101972736).

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 agm101972736
data_agm101972736
_cell_length_a     10.54480
_cell_length_b     10.54480
_cell_length_c     3.75093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.19824
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.20676 0.79324 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.20676 0.41351 0.50000 1.00000
  Dy5 Dy 0.79324 0.20676 0.50000 1.00000
  Dy6 Dy 0.41351 0.20676 0.50000 1.00000
  Dy7 Dy 0.79324 0.58649 0.50000 1.00000
  Dy8 Dy 0.50000 0.00000 0.00000 1.00000
  Dy9 Dy 0.58649 0.79324 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
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