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Ca2Pr2Mn(CoO4)3

Alexandria ALEX

Alex-ID: agm010779596 · Space group: P1 (#1)

Basic Information

Formula
Ca2Pr2Mn(CoO4)3
Alex-ID
agm010779596
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.54
ų
Cell a
5.3977
Å
Cell b
5.4375
Å
Cell c
7.7210
Å
α angle
89.82
°
β angle
90.15
°
γ angle
88.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Mn(CoO4)3
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Mn
1.00 · 5.0%
Co
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.4302
eV/atom
Corrected total energy
-152.2147
eV
Raw total energy
-136.4844
eV

Electronic Structure

Indirect band gap
0.6086
eV
Direct band gap
0.9251
eV
DOS at Fermi level
-0.0893
Total magnetisation
11.9722
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca6MnO8 Pr3CoO6 Co3O4 Ca2Mn3O8 Ca2Co3O8

Computed at

2024-05-10 07:34:41.783618

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: agm010779596).

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 agm010779596
data_agm010779596
_cell_length_a     5.39771
_cell_length_b     5.43751
_cell_length_c     7.72103
_cell_angle_alpha  89.81704
_cell_angle_beta   90.15473
_cell_angle_gamma  88.54589
_cell_volume       226.53820
_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 0.49552 0.45856 0.74869 1.00000
  Ca2 Ca 0.98750 0.04148 0.25134 1.00000
  Pr1 Pr 0.01223 0.96242 0.74633 1.00000
  Pr2 Pr 0.50385 0.53774 0.25280 1.00000
  Mn1 Mn 0.99918 0.49865 0.99941 1.00000
  Co1 Co 0.50147 0.00131 0.50018 1.00000
  Co2 Co 0.00010 0.49741 0.50007 1.00000
  Co3 Co 0.50084 0.00194 0.00045 1.00000
  O1 O 0.92498 0.51412 0.75465 1.00000
  O2 O 0.57285 0.01674 0.74218 1.00000
  O3 O 0.06804 0.48315 0.24451 1.00000
  O4 O 0.42163 0.98650 0.25919 1.00000
  O5 O 0.71801 0.29129 0.03659 1.00000
  O6 O 0.78822 0.78262 0.45958 1.00000
  O7 O 0.29573 0.72323 0.54185 1.00000
  O8 O 0.21559 0.21101 0.96389 1.00000
  O9 O 0.28141 0.70666 0.95989 1.00000
  O10 O 0.21824 0.22197 0.53730 1.00000
  O11 O 0.71084 0.27426 0.46151 1.00000
  O12 O 0.78378 0.78894 0.03959 1.00000
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