HoTm(GaO3)2

Alexandria ALEX

Alex-ID: agm058504632 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

HoTm(GaO3)2

Alex-ID

agm058504632

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

268.42

Å³

Cell a

6.9657

Cell b

6.9657

Cell c

5.6584

α angle

81.69

β angle

98.31

γ angle

94.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HoTm(GaO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0269

eV/atom

Formation energy

-3.1791

eV/atom

Corrected total energy

-153.2977

Raw total energy

-144.8702

Electronic Structure

Indirect band gap

3.1595

Direct band gap

3.2706

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

Tm3Ga5O12 Ho3Ga5O12 Tm2O3

Computed at

2024-12-09 06:54:27

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: agm058504632).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm058504632
data_agm058504632
_cell_length_a     6.96566
_cell_length_b     6.96566
_cell_length_c     5.65837
_cell_angle_alpha  81.68997
_cell_angle_beta   98.31003
_cell_angle_gamma  94.21881
_cell_volume       268.42216
_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 0.19778 0.19778 0.75000 1.00000
  Ho2 Ho 0.80222 0.80222 0.25000 1.00000
  Tm1 Tm 0.59700 0.59700 0.75000 1.00000
  Tm2 Tm 0.40300 0.40300 0.25000 1.00000
  Ga1 Ga 0.89014 0.29654 0.21034 1.00000
  Ga2 Ga 0.29654 0.89014 0.28966 1.00000
  Ga3 Ga 0.10986 0.70346 0.78966 1.00000
  Ga4 Ga 0.70346 0.10986 0.71034 1.00000
  O1 O 0.63878 0.87516 0.88049 1.00000
  O2 O 0.87516 0.63878 0.61951 1.00000
  O3 O 0.36122 0.12484 0.11951 1.00000
  O4 O 0.12484 0.36122 0.38049 1.00000
  O5 O 0.91855 0.20613 0.91654 1.00000
  O6 O 0.20613 0.91855 0.58346 1.00000
  O7 O 0.08145 0.79387 0.08346 1.00000
  O8 O 0.79387 0.08145 0.41654 1.00000
  O9 O 0.51215 0.29186 0.63319 1.00000
  O10 O 0.29186 0.51215 0.86681 1.00000
  O11 O 0.48785 0.70814 0.36681 1.00000
  O12 O 0.70814 0.48785 0.13319 1.00000

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