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NaSm3Mn4O12

Alexandria ALEX

Alex-ID: agm010508609 · Space group: Pm (#6)

Basic Information

Formula
NaSm3Mn4O12
Alex-ID
agm010508609
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
229.79
ų
Cell a
7.6474
Å
Cell b
5.4224
Å
Cell c
5.5415
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm3Mn4O12
Na
1.00 · 5.0%
Sm
3.00 · 15.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.6960
eV/atom
Corrected total energy
-165.5869
eV
Raw total energy
-150.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.9437
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

NaMnO2 SmMn2O5 Na2MnO3 Sm2O3

Computed at

2024-04-08 06:17:06

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: agm010508609).

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 agm010508609
data_agm010508609
_cell_length_a     7.64739
_cell_length_b     5.42244
_cell_length_c     5.54148
_cell_angle_alpha  89.61102
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.78649
_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
  Na1 Na 0.00000 0.50533 0.53380 1.00000
  Sm1 Sm 0.00000 0.98702 0.05414 1.00000
  Sm2 Sm 0.50000 0.48709 0.44685 1.00000
  Sm3 Sm 0.50000 0.00921 0.95127 1.00000
  Mn1 Mn 0.24508 0.50088 0.99473 1.00000
  Mn2 Mn 0.24504 0.99730 0.50277 1.00000
  Mn3 Mn 0.75492 0.50088 0.99473 1.00000
  Mn4 Mn 0.75496 0.99730 0.50277 1.00000
  O1 O 0.00000 0.41222 0.97366 1.00000
  O2 O 0.00000 0.07923 0.47347 1.00000
  O3 O 0.50000 0.57854 0.01940 1.00000
  O4 O 0.50000 0.91228 0.51937 1.00000
  O5 O 0.70432 0.21161 0.21149 1.00000
  O6 O 0.30499 0.28288 0.71455 1.00000
  O7 O 0.21638 0.80645 0.80476 1.00000
  O8 O 0.78855 0.71458 0.28533 1.00000
  O9 O 0.78362 0.80645 0.80476 1.00000
  O10 O 0.21145 0.71458 0.28533 1.00000
  O11 O 0.29568 0.21161 0.21149 1.00000
  O12 O 0.69501 0.28288 0.71455 1.00000
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