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Ca2PrSmMn4O12

Alexandria ALEX

Alex-ID: agm011323482 · Space group: Cm (#8)

Basic Information

Formula
Ca2PrSmMn4O12
Alex-ID
agm011323482
Elements
5
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
230.19
ų
Cell a
5.4683
Å
Cell b
5.4683
Å
Cell c
7.6989
Å
α angle
89.50
°
β angle
89.50
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrSmMn4O12
Ca
2.00 · 10.0%
Pr
1.00 · 5.0%
Sm
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.7386
eV/atom
Corrected total energy
-164.4598
eV
Raw total energy
-149.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
3.0159
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

CaPrMn2O6 Ca6MnO8 CaSm2Mn3O9 Ca2Mn3O8

Computed at

2024-05-10 06:45:26.354508

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: agm011323482).

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 agm011323482
data_agm011323482
_cell_length_a     5.46829
_cell_length_b     5.46829
_cell_length_c     7.69889
_cell_angle_alpha  89.50280
_cell_angle_beta   89.50280
_cell_angle_gamma  89.77017
_cell_volume       230.19472
_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 0.74294 0.74294 0.99556 1.00000
  Ca2 Ca 0.24383 0.24383 0.49383 1.00000
  Pr1 Pr 0.75470 0.75470 0.50549 1.00000
  Sm1 Sm 0.25948 0.25948 0.00590 1.00000
  Mn1 Mn 0.75059 0.25054 0.75135 1.00000
  Mn2 Mn 0.24915 0.75025 0.24876 1.00000
  Mn3 Mn 0.75025 0.24915 0.24876 1.00000
  Mn4 Mn 0.25054 0.75059 0.75135 1.00000
  O1 O 0.04828 0.45074 0.24664 1.00000
  O2 O 0.54847 0.95280 0.75242 1.00000
  O3 O 0.69730 0.29722 0.99985 1.00000
  O4 O 0.20599 0.79726 0.50020 1.00000
  O5 O 0.29722 0.69730 0.99985 1.00000
  O6 O 0.79726 0.20599 0.50020 1.00000
  O7 O 0.95280 0.54847 0.75242 1.00000
  O8 O 0.45074 0.04828 0.24664 1.00000
  O9 O 0.95681 0.95681 0.20793 1.00000
  O10 O 0.45623 0.45623 0.70924 1.00000
  O11 O 0.04635 0.04635 0.79452 1.00000
  O12 O 0.54109 0.54109 0.28909 1.00000
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