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Ba2SmCoPO3

Alexandria ALEX

Alex-ID: agm010876802 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2SmCoPO3
Alex-ID
agm010876802
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
321.55
ų
Cell a
4.4250
Å
Cell b
4.4250
Å
Cell c
16.4215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmCoPO3
Ba
4.00 · 25.0%
Sm
2.00 · 12.5%
Co
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
-2.3177
eV/atom
Corrected total energy
-109.0372
eV
Raw total energy
-101.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3112
Total magnetisation
4.5988
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

BaSm2O4 Ba(CoP)2 BaO

Computed at

2024-03-07 11:02:02.230882

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: agm010876802).

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 agm010876802
data_agm010876802
_cell_length_a     4.42504
_cell_length_b     4.42504
_cell_length_c     16.42152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.54901
_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
  Ba1 Ba 0.00000 0.50000 0.83183 1.00000
  Ba2 Ba 0.50000 0.00000 0.16817 1.00000
  Ba3 Ba 0.00000 0.50000 0.58764 1.00000
  Ba4 Ba 0.50000 0.00000 0.41236 1.00000
  Sm1 Sm 0.50000 0.00000 0.70309 1.00000
  Sm2 Sm 0.00000 0.50000 0.29691 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.93877 1.00000
  P2 P 0.00000 0.50000 0.06123 1.00000
  O1 O 0.00000 0.00000 0.72975 1.00000
  O2 O 0.50000 0.50000 0.72975 1.00000
  O3 O 0.50000 0.50000 0.27025 1.00000
  O4 O 0.00000 0.00000 0.27025 1.00000
  O5 O 0.50000 0.00000 0.56642 1.00000
  O6 O 0.00000 0.50000 0.43358 1.00000
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