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DyTa2WC4

Alexandria ALEX

Alex-ID: agm004780697 · 空间群: Cmcm (#63)

基础信息

化学式
DyTa2WC4
Alex-ID
agm004780697
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
209.35
ų
晶胞参数 a
3.2159
Å
晶胞参数 b
5.9381
Å
晶胞参数 c
11.3879
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.71
°

组成

元素组成(原子分数)
组成信息
化学式
DyTa2WC4
Dy
2.00 · 12.5%
Ta
4.00 · 25.0%
W
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1835
eV/atom
形成能
-0.2568
eV/atom
校正后总能量
-160.4243
eV
原始总能量
-160.4243
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
3.1852
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_665_spg63

分解产物

Dy2W2C3 C TaC

计算时间

2023-03-24 18:35:10.818971

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: agm004780697).

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 agm004780697
data_agm004780697
_cell_length_a     3.21594
_cell_length_b     5.93815
_cell_length_c     11.38794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71109
_cell_volume       209.34766
_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 0.11362 0.22725 0.75000 1.00000
  Dy2 Dy 0.88638 0.77275 0.25000 1.00000
  Ta1 Ta 0.37087 0.74175 0.53294 1.00000
  Ta2 Ta 0.62913 0.25825 0.03294 1.00000
  Ta3 Ta 0.62913 0.25825 0.46706 1.00000
  Ta4 Ta 0.37087 0.74175 0.96706 1.00000
  W1 W 0.84693 0.69385 0.75000 1.00000
  W2 W 0.15307 0.30615 0.25000 1.00000
  C1 C 0.26173 0.52346 0.11348 1.00000
  C2 C 0.73827 0.47654 0.61348 1.00000
  C3 C 0.73827 0.47654 0.88652 1.00000
  C4 C 0.26173 0.52346 0.38652 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.45447 0.90895 0.75000 1.00000
  C8 C 0.54553 0.09105 0.25000 1.00000
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