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CaHfFe(AsO4)3

Alexandria ALEX

Alex-ID: agm010946754 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
CaHfFe(AsO4)3
Alex-ID
agm010946754
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
552.16
ų
Cell a
9.2584
Å
Cell b
9.2584
Å
Cell c
9.2584
Å
α angle
59.29
°
β angle
59.29
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHfFe(AsO4)3
Ca
2.00 · 5.6%
Hf
2.00 · 5.6%
Fe
2.00 · 5.6%
As
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.3727
eV/atom
Corrected total energy
-273.1484
eV
Raw total energy
-250.8274
eV

Electronic Structure

Indirect band gap
2.4594
eV
Direct band gap
2.4594
eV
DOS at Fermi level
0.0000
Total magnetisation
10.1227
μB

Additional Information

Prototype ID

ABCD3E12_11_spg161

Decomposition

CaHf4(AsO4)6 Ca(AsO3)2 Fe2O3

Computed at

2025-01-26 19:44:11

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: agm010946754).

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 agm010946754
data_agm010946754
_cell_length_a     9.25841
_cell_length_b     9.25841
_cell_length_c     9.25841
_cell_angle_alpha  59.29466
_cell_angle_beta   59.29466
_cell_angle_gamma  59.29466
_cell_volume       552.15706
_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 0.99702 0.99702 0.99702 1.00000
  Ca2 Ca 0.49702 0.49702 0.49702 1.00000
  Hf1 Hf 0.14337 0.14337 0.14337 1.00000
  Hf2 Hf 0.64337 0.64337 0.64337 1.00000
  Fe1 Fe 0.35409 0.35409 0.35409 1.00000
  Fe2 Fe 0.85409 0.85409 0.85409 1.00000
  As1 As 0.46278 0.04452 0.74607 1.00000
  As2 As 0.74607 0.46278 0.04452 1.00000
  As3 As 0.04452 0.74607 0.46278 1.00000
  As4 As 0.96278 0.24607 0.54452 1.00000
  As5 As 0.24607 0.54452 0.96278 1.00000
  As6 As 0.54452 0.96278 0.24607 1.00000
  O1 O 0.50908 0.13042 0.30029 1.00000
  O2 O 0.13042 0.30029 0.50908 1.00000
  O3 O 0.26119 0.05910 0.92033 1.00000
  O4 O 0.30029 0.50908 0.13042 1.00000
  O5 O 0.63042 0.00908 0.80029 1.00000
  O6 O 0.43862 0.24301 0.57436 1.00000
  O7 O 0.92033 0.26119 0.05910 1.00000
  O8 O 0.57436 0.43862 0.24301 1.00000
  O9 O 0.99694 0.19635 0.37281 1.00000
  O10 O 0.24301 0.57436 0.43862 1.00000
  O11 O 0.93862 0.07436 0.74301 1.00000
  O12 O 0.19635 0.37281 0.99694 1.00000
  O13 O 0.80029 0.63042 0.00908 1.00000
  O14 O 0.05910 0.92033 0.26119 1.00000
  O15 O 0.76119 0.42033 0.55910 1.00000
  O16 O 0.00908 0.80029 0.63042 1.00000
  O17 O 0.42033 0.55910 0.76119 1.00000
  O18 O 0.07436 0.74301 0.93862 1.00000
  O19 O 0.55910 0.76119 0.42033 1.00000
  O20 O 0.37281 0.99694 0.19635 1.00000
  O21 O 0.69635 0.49694 0.87281 1.00000
  O22 O 0.74301 0.93862 0.07436 1.00000
  O23 O 0.87281 0.69635 0.49694 1.00000
  O24 O 0.49694 0.87281 0.69635 1.00000
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