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PrTmAl2O6

Alexandria ALEX

Alex-ID: agm063472271 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PrTmAl2O6
Alex-ID
agm063472271
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.49
ų
Cell a
6.9587
Å
Cell b
6.9587
Å
Cell c
5.6921
Å
α angle
79.21
°
β angle
100.79
°
γ angle
95.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmAl2O6
Pr
2.00 · 10.0%
Tm
2.00 · 10.0%
Al
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-3.7158
eV/atom
Corrected total energy
-167.3069
eV
Raw total energy
-158.8794
eV

Electronic Structure

Indirect band gap
4.6523
eV
Direct band gap
4.6809
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

PrAlO3 Tm3Al5O12 Tm2O3

Computed at

2024-12-09 06:30:17

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: agm063472271).

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 agm063472271
data_agm063472271
_cell_length_a     6.95867
_cell_length_b     6.95867
_cell_length_c     5.69207
_cell_angle_alpha  79.20752
_cell_angle_beta   100.79248
_cell_angle_gamma  95.30805
_cell_volume       265.49094
_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
  Pr1 Pr 0.17812 0.17812 0.25000 1.00000
  Pr2 Pr 0.82188 0.82188 0.75000 1.00000
  Tm1 Tm 0.59415 0.59415 0.25000 1.00000
  Tm2 Tm 0.40585 0.40585 0.75000 1.00000
  Al1 Al 0.88358 0.30357 0.73020 1.00000
  Al2 Al 0.30357 0.88358 0.76980 1.00000
  Al3 Al 0.11642 0.69643 0.26980 1.00000
  Al4 Al 0.69643 0.11642 0.23020 1.00000
  O1 O 0.62019 0.87799 0.35329 1.00000
  O2 O 0.87799 0.62019 0.14671 1.00000
  O3 O 0.37981 0.12201 0.64671 1.00000
  O4 O 0.12201 0.37981 0.85329 1.00000
  O5 O 0.88161 0.17501 0.48250 1.00000
  O6 O 0.17501 0.88161 0.01750 1.00000
  O7 O 0.11839 0.82499 0.51750 1.00000
  O8 O 0.82499 0.11839 0.98250 1.00000
  O9 O 0.51185 0.28736 0.14050 1.00000
  O10 O 0.28736 0.51185 0.35950 1.00000
  O11 O 0.48815 0.71264 0.85950 1.00000
  O12 O 0.71264 0.48815 0.64050 1.00000
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