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Ca2Sm2Mn3NiO12

Alexandria ALEX

Alex-ID: agm010791079 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2Sm2Mn3NiO12
Alex-ID
agm010791079
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.64
ų
Cell a
5.3692
Å
Cell b
5.4994
Å
Cell c
7.6416
Å
α angle
89.97
°
β angle
90.16
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2Mn3NiO12
Ca
2.00 · 10.0%
Sm
2.00 · 10.0%
Mn
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-2.6089
eV/atom
Corrected total energy
-158.4207
eV
Raw total energy
-142.7867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
2.3287
Total magnetisation
10.9992
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Ca2Mn3O8 Sm2MnNiO6 Ca6MnO8

Computed at

2024-05-10 06:46:49.120835

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: agm010791079).

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 agm010791079
data_agm010791079
_cell_length_a     5.36918
_cell_length_b     5.49943
_cell_length_c     7.64164
_cell_angle_alpha  89.97268
_cell_angle_beta   90.16218
_cell_angle_gamma  90.14967
_cell_volume       225.63627
_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 0.49102 0.45229 0.24120 1.00000
  Ca2 Ca 0.98742 0.05424 0.75957 1.00000
  Sm1 Sm 0.01481 0.94269 0.23872 1.00000
  Sm2 Sm 0.51166 0.55009 0.76011 1.00000
  Mn1 Mn 0.50020 0.00246 0.50052 1.00000
  Mn2 Mn 0.00059 0.49751 0.49955 1.00000
  Mn3 Mn 0.50021 0.00305 0.99984 1.00000
  Ni1 Ni 0.00090 0.49670 0.99987 1.00000
  O1 O 0.21229 0.19657 0.04018 1.00000
  O2 O 0.29175 0.71347 0.45047 1.00000
  O3 O 0.78778 0.78917 0.55047 1.00000
  O4 O 0.69531 0.28774 0.95902 1.00000
  O5 O 0.78499 0.80034 0.96003 1.00000
  O6 O 0.70419 0.29038 0.54905 1.00000
  O7 O 0.20700 0.20613 0.45055 1.00000
  O8 O 0.30193 0.71646 0.04085 1.00000
  O9 O 0.58827 0.02272 0.25350 1.00000
  O10 O 0.91881 0.52174 0.25981 1.00000
  O11 O 0.41403 0.97666 0.74682 1.00000
  O12 O 0.08683 0.47958 0.73986 1.00000
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