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PrTmSO2

Alexandria ALEX

Alex-ID: agm005010150 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrTmSO2
Alex-ID
agm005010150
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
190.79
ų
Cell a
4.0775
Å
Cell b
6.5386
Å
Cell c
7.6483
Å
α angle
110.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmSO2
Pr
2.00 · 20.0%
Tm
2.00 · 20.0%
S
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-3.4831
eV/atom
Corrected total energy
-81.4298
eV
Raw total energy
-77.2937
eV

Electronic Structure

Indirect band gap
2.9245
eV
Direct band gap
3.1302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Pr2SO2 Tm2SO2

Computed at

2022-07-04 22:22:47.341388

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: agm005010150).

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 agm005010150
data_agm005010150
_cell_length_a     4.07751
_cell_length_b     6.53858
_cell_length_c     7.64832
_cell_angle_alpha  110.66938
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.78779
_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 0.25000 0.69826 0.93600 1.00000
  Pr2 Pr 0.75000 0.30174 0.06400 1.00000
  Tm1 Tm 0.25000 0.67410 0.43137 1.00000
  Tm2 Tm 0.75000 0.32590 0.56863 1.00000
  S1 S 0.25000 0.03729 0.75648 1.00000
  S2 S 0.75000 0.96271 0.24352 1.00000
  O1 O 0.75000 0.52867 0.39558 1.00000
  O2 O 0.25000 0.47133 0.60442 1.00000
  O3 O 0.75000 0.51191 0.86643 1.00000
  O4 O 0.25000 0.48809 0.13357 1.00000
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