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PrErMnSbO7

Alexandria ALEX

Alex-ID: agm011382151 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrErMnSbO7
Alex-ID
agm011382151
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.41
ų
Cell a
7.2968
Å
Cell b
7.2968
Å
Cell c
7.5492
Å
α angle
60.45
°
β angle
119.55
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErMnSbO7
Pr
2.00 · 9.1%
Er
2.00 · 9.1%
Mn
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.9165
eV/atom
Corrected total energy
-178.8552
eV
Raw total energy
-165.6614
eV

Electronic Structure

Indirect band gap
0.3624
eV
Direct band gap
0.3820
eV
DOS at Fermi level
0.0422
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Er3SbO7 Pr3Mn2Sb3O14 PrMn2O5 PrSbO4

Computed at

2024-12-04 06:08:36

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: agm011382151).

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 agm011382151
data_agm011382151
_cell_length_a     7.29678
_cell_length_b     7.29678
_cell_length_c     7.54917
_cell_angle_alpha  60.45457
_cell_angle_beta   119.54543
_cell_angle_gamma  120.33413
_cell_volume       285.41249
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.63534 0.36466 0.87987 1.00000
  O2 O 0.36466 0.63534 0.12013 1.00000
  O3 O 0.07504 0.92496 0.81914 1.00000
  O4 O 0.66967 0.33033 0.41593 1.00000
  O5 O 0.07412 0.32966 0.85025 1.00000
  O6 O 0.66937 0.92481 0.41126 1.00000
  O7 O 0.67034 0.92588 0.85025 1.00000
  O8 O 0.07519 0.33063 0.41126 1.00000
  O9 O 0.92496 0.07504 0.18086 1.00000
  O10 O 0.33033 0.66967 0.58407 1.00000
  O11 O 0.92588 0.67034 0.14975 1.00000
  O12 O 0.33063 0.07519 0.58874 1.00000
  O13 O 0.32966 0.07412 0.14975 1.00000
  O14 O 0.92481 0.66937 0.58874 1.00000
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