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CaHf2ScAs4

Alexandria ALEX

Alex-ID: agm045976153 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaHf2ScAs4
Alex-ID
agm045976153
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.14
ų
Cell a
6.7598
Å
Cell b
3.8966
Å
Cell c
6.8680
Å
α angle
90.00
°
β angle
108.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf2ScAs4
Ca
1.00 · 12.5%
Hf
2.00 · 25.0%
Sc
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.1612
eV/atom
Corrected total energy
-56.1278
eV
Raw total energy
-56.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_163_spg10

Decomposition

HfSc3As4 CaHfAs2 HfAs

Computed at

2025-07-01 17:08:16

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: agm045976153).

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 agm045976153
data_agm045976153
_cell_length_a     6.75981
_cell_length_b     3.89662
_cell_length_c     6.86799
_cell_angle_alpha  90.00000
_cell_angle_beta   108.91691
_cell_angle_gamma  90.00000
_cell_volume       171.13514
_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 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75341 0.50000 0.74162 1.00000
  As2 As 0.24659 0.50000 0.25838 1.00000
  As3 As 0.76152 0.00000 0.26461 1.00000
  As4 As 0.23848 0.00000 0.73539 1.00000
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