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CaPr2Mn3O9

Alexandria ALEX

Alex-ID: agm005273329 · Space group: P1 (#1)

Basic Information

Formula
CaPr2Mn3O9
Alex-ID
agm005273329
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.95
ų
Cell a
5.7049
Å
Cell b
6.3137
Å
Cell c
6.6985
Å
α angle
84.55
°
β angle
68.57
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2Mn3O9
Ca
1.00 · 6.7%
Pr
2.00 · 13.3%
Mn
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-2.6581
eV/atom
Corrected total energy
-123.5744
eV
Raw total energy
-112.2113
eV

Electronic Structure

Indirect band gap
0.8696
eV
Direct band gap
0.9135
eV
DOS at Fermi level
-0.0784
Total magnetisation
2.9438
μB

Additional Information

Prototype ID

AB2C3D9_111_spg1

Decomposition

CaPrMn2O6 CaPr3Mn4O12

Computed at

2023-05-07 04:05:52.429072

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: agm005273329).

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 agm005273329
data_agm005273329
_cell_length_a     5.70494
_cell_length_b     6.31371
_cell_length_c     6.69845
_cell_angle_alpha  84.55176
_cell_angle_beta   68.57233
_cell_angle_gamma  73.15675
_cell_volume       214.94589
_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
  Ca1 Ca 0.27536 0.72876 0.31456 1.00000
  Pr1 Pr 0.73142 0.03175 0.01889 1.00000
  Pr2 Pr 0.54976 0.60832 0.77112 1.00000
  Mn1 Mn 0.97862 0.50049 0.12611 1.00000
  Mn2 Mn 0.14815 0.29272 0.43616 1.00000
  Mn3 Mn 0.62679 0.15262 0.53095 1.00000
  O1 O 0.11439 0.75167 0.01489 1.00000
  O2 O 0.38320 0.42525 0.56432 1.00000
  O3 O 0.33077 0.35498 0.12806 1.00000
  O4 O 0.54034 0.98005 0.76252 1.00000
  O5 O 0.43395 0.01864 0.40117 1.00000
  O6 O 0.67711 0.65543 0.05750 1.00000
  O7 O 0.92397 0.58885 0.44777 1.00000
  O8 O 0.84909 0.22122 0.67131 1.00000
  O9 O 0.86886 0.21430 0.25272 1.00000
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