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Ca4Hf3TiO12

Alexandria ALEX

Alex-ID: agm042460144 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4Hf3TiO12
Alex-ID
agm042460144
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.29
ų
Cell a
5.5451
Å
Cell b
5.7045
Å
Cell c
7.9442
Å
α angle
89.59
°
β angle
89.91
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hf3TiO12
Ca
4.00 · 20.0%
Hf
3.00 · 15.0%
Ti
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-3.7484
eV/atom
Corrected total energy
-180.2299
eV
Raw total energy
-171.8024
eV

Electronic Structure

Indirect band gap
2.9254
eV
Direct band gap
2.9254
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

CaHfO3 CaTiO3

Computed at

2025-02-05 19:41:52

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: agm042460144).

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 agm042460144
data_agm042460144
_cell_length_a     5.54512
_cell_length_b     5.70450
_cell_length_c     7.94425
_cell_angle_alpha  89.59248
_cell_angle_beta   89.91206
_cell_angle_gamma  90.03437
_cell_volume       251.28687
_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 0.01131 0.94866 0.25667 1.00000
  Ca2 Ca 0.51267 0.54514 0.74254 1.00000
  Ca3 Ca 0.48733 0.45486 0.25746 1.00000
  Ca4 Ca 0.98869 0.05134 0.74333 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  O1 O 0.40034 0.96494 0.74925 1.00000
  O2 O 0.79882 0.78492 0.54806 1.00000
  O3 O 0.80440 0.80163 0.94710 1.00000
  O4 O 0.30346 0.69818 0.05532 1.00000
  O5 O 0.28600 0.70347 0.45156 1.00000
  O6 O 0.90620 0.53078 0.25750 1.00000
  O7 O 0.09380 0.46922 0.74250 1.00000
  O8 O 0.71400 0.29653 0.54844 1.00000
  O9 O 0.69654 0.30182 0.94468 1.00000
  O10 O 0.19560 0.19837 0.05290 1.00000
  O11 O 0.20118 0.21508 0.45194 1.00000
  O12 O 0.59966 0.03506 0.25075 1.00000
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