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HoTiCr2O6

Alexandria ALEX

Alex-ID: agm004947643 · Space group: P1 (#1)

Basic Information

Formula
HoTiCr2O6
Alex-ID
agm004947643
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.02
ų
Cell a
5.3217
Å
Cell b
5.2937
Å
Cell c
5.6170
Å
α angle
63.81
°
β angle
64.09
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTiCr2O6
Ho
1.00 · 10.0%
Ti
1.00 · 10.0%
Cr
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-2.9961
eV/atom
Corrected total energy
-91.4305
eV
Raw total energy
-83.1908
eV

Electronic Structure

Indirect band gap
1.0822
eV
Direct band gap
1.1621
eV
DOS at Fermi level
-0.0047
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ho2Ti2O7 Cr2O3 Cr

Computed at

2022-07-31 10:52:48.550419

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: agm004947643).

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 agm004947643
data_agm004947643
_cell_length_a     5.32166
_cell_length_b     5.29368
_cell_length_c     5.61699
_cell_angle_alpha  63.81369
_cell_angle_beta   64.09464
_cell_angle_gamma  58.91169
_cell_volume       117.01710
_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
  Ho1 Ho 0.79425 0.80038 0.59145 1.00000
  Ti1 Ti 0.31344 0.31273 0.05032 1.00000
  Cr1 Cr 0.51558 0.52655 0.43745 1.00000
  Cr2 Cr 0.01211 0.01248 0.96529 1.00000
  O1 O 0.60771 0.22462 0.23052 1.00000
  O2 O 0.23443 0.94203 0.22726 1.00000
  O3 O 0.96554 0.60591 0.22372 1.00000
  O4 O 0.37776 0.72107 0.75458 1.00000
  O5 O 0.71768 0.14397 0.75587 1.00000
  O6 O 0.12309 0.37188 0.77875 1.00000
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