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Ca3YHf2V2O12

Alexandria ALEX

Alex-ID: agm010770029 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3YHf2V2O12
Alex-ID
agm010770029
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
244.25
ų
Cell a
5.4921
Å
Cell b
5.6745
Å
Cell c
7.8376
Å
α angle
90.04
°
β angle
90.33
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3YHf2V2O12
Ca
3.00 · 15.0%
Y
1.00 · 5.0%
Hf
2.00 · 10.0%
V
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-3.4414
eV/atom
Corrected total energy
-178.9396
eV
Raw total energy
-167.1481
eV

Electronic Structure

Indirect band gap
0.8733
eV
Direct band gap
0.9662
eV
DOS at Fermi level
-0.0699
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

YVO3 CaVO3 CaHfO3

Computed at

2024-03-11 04:15:49.219701

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: agm010770029).

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 agm010770029
data_agm010770029
_cell_length_a     5.49206
_cell_length_b     5.67452
_cell_length_c     7.83758
_cell_angle_alpha  90.03593
_cell_angle_beta   90.32731
_cell_angle_gamma  90.41700
_cell_volume       244.24636
_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 0.48438 0.44462 0.25378 1.00000
  Ca2 Ca 0.01180 0.95637 0.25218 1.00000
  Ca3 Ca 0.51498 0.55356 0.74624 1.00000
  Y1 Y 0.98402 0.05970 0.74716 1.00000
  Hf1 Hf 0.00171 0.50448 0.49689 1.00000
  Hf2 Hf 0.49927 0.99789 0.00293 1.00000
  V1 V 0.00343 0.50183 0.00027 1.00000
  V2 V 0.49720 0.99962 0.50128 1.00000
  O1 O 0.70412 0.28986 0.55622 1.00000
  O2 O 0.80688 0.79440 0.94079 1.00000
  O3 O 0.29125 0.69598 0.05197 1.00000
  O4 O 0.19392 0.19971 0.45869 1.00000
  O5 O 0.30715 0.70131 0.45013 1.00000
  O6 O 0.19596 0.20913 0.04597 1.00000
  O7 O 0.71915 0.29109 0.93973 1.00000
  O8 O 0.80633 0.80295 0.55695 1.00000
  O9 O 0.59586 0.03489 0.25150 1.00000
  O10 O 0.90635 0.53155 0.23676 1.00000
  O11 O 0.38339 0.96536 0.75028 1.00000
  O12 O 0.09285 0.46568 0.76029 1.00000
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