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CaHfAs2

Alexandria ALEX

Alex-ID: agm034896502 · Space group: Fd-3m (#227)

Basic Information

Formula
CaHfAs2
Alex-ID
agm034896502
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
366.87
ų
Cell a
8.0354
Å
Cell b
8.0354
Å
Cell c
8.0354
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHfAs2
Ca
4.00 · 25.0%
Hf
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1385
eV/atom
Corrected total energy
-103.2349
eV
Raw total energy
-103.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

CaHfAs2

Computed at

2024-09-13 11:09:22.942839

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: agm034896502).

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 agm034896502
data_agm034896502
_cell_length_a     8.03543
_cell_length_b     8.03543
_cell_length_c     8.03543
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       366.87022
_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 0.62500 0.62500 0.12500 1.00000
  Ca2 Ca 0.12500 0.62500 0.62500 1.00000
  Ca3 Ca 0.62500 0.62500 0.62500 1.00000
  Ca4 Ca 0.62500 0.12500 0.62500 1.00000
  Hf1 Hf 0.12500 0.12500 0.62500 1.00000
  Hf2 Hf 0.62500 0.12500 0.12500 1.00000
  Hf3 Hf 0.12500 0.12500 0.12500 1.00000
  Hf4 Hf 0.12500 0.62500 0.12500 1.00000
  As1 As 0.88342 0.88342 0.88342 1.00000
  As2 As 0.88342 0.34974 0.88342 1.00000
  As3 As 0.36658 0.90026 0.36658 1.00000
  As4 As 0.36658 0.36658 0.36658 1.00000
  As5 As 0.34974 0.88342 0.88342 1.00000
  As6 As 0.88342 0.88342 0.34974 1.00000
  As7 As 0.36658 0.36658 0.90026 1.00000
  As8 As 0.90026 0.36658 0.36658 1.00000
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