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CaDy(HfAs2)2

Alexandria ALEX

Alex-ID: agm035160197 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaDy(HfAs2)2
Alex-ID
agm035160197
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
178.81
ų
Cell a
6.8375
Å
Cell b
3.9474
Å
Cell c
7.0015
Å
α angle
90.00
°
β angle
108.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy(HfAs2)2
Ca
1.00 · 12.5%
Dy
1.00 · 12.5%
Hf
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-54.8222
eV
Raw total energy
-54.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CaDy(HfAs2)2

Computed at

2025-03-10 16:12:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035160197).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm035160197
data_agm035160197
_cell_length_a     6.83753
_cell_length_b     3.94741
_cell_length_c     7.00150
_cell_angle_alpha  90.00000
_cell_angle_beta   108.87452
_cell_angle_gamma  90.00000
_cell_volume       178.81310
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74486 0.50000 0.23145 1.00000
  As2 As 0.25514 0.50000 0.76855 1.00000
  As3 As 0.75843 0.00000 0.77111 1.00000
  As4 As 0.24157 0.00000 0.22889 1.00000
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