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HoTmO4

Alexandria ALEX

Alex-ID: agm002298079 · Space group: Fdd2 (#43)

Basic Information

Formula
HoTmO4
Alex-ID
agm002298079
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
153.58
ų
Cell a
5.6695
Å
Cell b
5.6693
Å
Cell c
6.1983
Å
α angle
116.25
°
β angle
116.29
°
γ angle
91.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTmO4
Tm
2.00 · 16.7%
Ho
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-3.4256
eV/atom
Corrected total energy
-98.8723
eV
Raw total energy
-93.2540
eV

Electronic Structure

Indirect band gap
2.9003
eV
Direct band gap
2.9003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

TmO2 HoO2

Computed at

2018-12-21 19:56:41

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: agm002298079).

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 agm002298079
data_agm002298079
_cell_length_a     5.66949
_cell_length_b     5.66926
_cell_length_c     6.19830
_cell_angle_alpha  116.25189
_cell_angle_beta   116.28853
_cell_angle_gamma  91.87793
_cell_volume       153.58234
_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
  Tm1 Tm 0.40489 0.59516 0.74948 1.00000
  Tm2 Tm 0.65479 0.34503 0.24983 1.00000
  Ho1 Ho 0.09527 0.90474 0.25027 1.00000
  Ho2 Ho 0.84546 0.15495 0.75021 1.00000
  O1 O 0.72965 0.98255 0.96601 1.00000
  O2 O 0.29522 0.54244 0.08936 1.00000
  O3 O 0.48350 0.23640 0.46560 1.00000
  O4 O 0.04624 0.79345 0.58856 1.00000
  O5 O 0.01785 0.27076 0.53438 1.00000
  O6 O 0.45756 0.70477 0.41158 1.00000
  O7 O 0.76309 0.51644 0.03392 1.00000
  O8 O 0.20648 0.95330 0.91079 1.00000
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