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Pr2Tm(SbO)2

Alexandria ALEX

Alex-ID: agm004540656 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Tm(SbO)2
Alex-ID
agm004540656
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.62
ų
Cell a
4.3494
Å
Cell b
4.3494
Å
Cell c
8.8322
Å
α angle
104.25
°
β angle
104.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm(SbO)2
Pr
2.00 · 28.6%
Tm
1.00 · 14.3%
Sb
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
-2.2072
eV/atom
Corrected total energy
-47.6510
eV
Raw total energy
-46.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr2Sb5 Pr2SbO2 PrSb Tm2O3

Computed at

2022-06-23 12:13:21.779072

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: agm004540656).

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 agm004540656
data_agm004540656
_cell_length_a     4.34938
_cell_length_b     4.34938
_cell_length_c     8.83223
_cell_angle_alpha  104.25405
_cell_angle_beta   104.25405
_cell_angle_gamma  90.00000
_cell_volume       156.62346
_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 0.38684 0.38684 0.77368 1.00000
  Pr2 Pr 0.61316 0.61316 0.22632 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.18815 0.18815 0.37630 1.00000
  Sb2 Sb 0.81185 0.81185 0.62370 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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