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CaCe(HfAs2)2

Alexandria ALEX

Alex-ID: agm030350720 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaCe(HfAs2)2
Alex-ID
agm030350720
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
182.25
ų
Cell a
3.9715
Å
Cell b
6.8714
Å
Cell c
7.0586
Å
α angle
71.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(HfAs2)2
Ca
1.00 · 12.5%
Ce
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
-1.1983
eV/atom
Corrected total energy
-56.0271
eV
Raw total energy
-56.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
6.1646
Total magnetisation
0.5557
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CaCe(HfAs2)2

Computed at

2024-11-01 14:53:53.690413

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: agm030350720).

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 agm030350720
data_agm030350720
_cell_length_a     3.97150
_cell_length_b     6.87145
_cell_length_c     7.05855
_cell_angle_alpha  71.10972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.25280
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25854 0.72715 1.00000
  As2 As 0.50000 0.74146 0.27285 1.00000
  As3 As 0.00000 0.24216 0.27311 1.00000
  As4 As 0.00000 0.75784 0.72689 1.00000
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