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Pm2Sb2O

Alexandria ALEX

Alex-ID: agm003390519 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2Sb2O
Alex-ID
agm003390519
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
274.78
ų
Cell a
3.9841
Å
Cell b
6.2809
Å
Cell c
11.1599
Å
α angle
90.00
°
β angle
100.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sb2O
Pm
4.00 · 40.0%
Sb
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
-1.7038
eV/atom
Corrected total energy
-62.4465
eV
Raw total energy
-61.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_322_spg36

Decomposition

PmSb2 Pm2SbO2 PmSb

Computed at

2022-02-11 13:08:57.111956

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: agm003390519).

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 agm003390519
data_agm003390519
_cell_length_a     3.98406
_cell_length_b     6.28091
_cell_length_c     11.15992
_cell_angle_alpha  90.00000
_cell_angle_beta   100.28231
_cell_angle_gamma  90.00000
_cell_volume       274.77570
_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
  Pm1 Pm 0.59305 0.60402 0.18609 1.00000
  Pm2 Pm 0.17023 0.02639 0.34045 1.00000
  Pm3 Pm 0.82977 0.52639 0.65955 1.00000
  Pm4 Pm 0.40695 0.10402 0.81391 1.00000
  Sb1 Sb 0.01130 0.28243 0.02261 1.00000
  Sb2 Sb 0.20611 0.52034 0.41223 1.00000
  Sb3 Sb 0.79389 0.02034 0.58777 1.00000
  Sb4 Sb 0.98870 0.78243 0.97739 1.00000
  O1 O 0.63049 0.93241 0.26098 1.00000
  O2 O 0.36951 0.43241 0.73902 1.00000
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