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AcTmO3

Alexandria ALEX

Alex-ID: agm061156745 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
AcTmO3
Alex-ID
agm061156745
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
160.15
ų
Cell a
6.1167
Å
Cell b
6.1167
Å
Cell c
6.1167
Å
α angle
59.55
°
β angle
59.55
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmO3
Ac
2.00 · 20.0%
Tm
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-3.9184
eV/atom
Corrected total energy
-86.0931
eV
Raw total energy
-81.8794
eV

Electronic Structure

Indirect band gap
3.9710
eV
Direct band gap
4.0682
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

AcTmO3

Computed at

2024-10-28 13:52:54

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: agm061156745).

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 agm061156745
data_agm061156745
_cell_length_a     6.11666
_cell_length_b     6.11666
_cell_length_c     6.11666
_cell_angle_alpha  59.54675
_cell_angle_beta   59.54675
_cell_angle_gamma  59.54675
_cell_volume       160.15056
_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
  Ac1 Ac 0.54256 0.54256 0.54256 1.00000
  Ac2 Ac 0.04256 0.04256 0.04256 1.00000
  Tm1 Tm 0.81162 0.81162 0.81162 1.00000
  Tm2 Tm 0.31162 0.31162 0.31162 1.00000
  O1 O 0.16219 0.96888 0.59554 1.00000
  O2 O 0.96888 0.59554 0.16219 1.00000
  O3 O 0.59554 0.16219 0.96888 1.00000
  O4 O 0.66219 0.09554 0.46888 1.00000
  O5 O 0.09554 0.46888 0.66219 1.00000
  O6 O 0.46888 0.66219 0.09554 1.00000
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