Navigation

HEAS Data Platform · Materials Science Database

Na2CaLaMn4O12

Alexandria ALEX

Alex-ID: agm011324530 · Space group: C2 (#5)

Basic Information

Formula
Na2CaLaMn4O12
Alex-ID
agm011324530
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
220.78
ų
Cell a
5.3746
Å
Cell b
5.3746
Å
Cell c
9.2781
Å
α angle
73.61
°
β angle
73.61
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaLaMn4O12
Na
2.00 · 10.0%
Ca
1.00 · 5.0%
La
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-2.1837
eV/atom
Corrected total energy
-149.4179
eV
Raw total energy
-134.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.0437
Total magnetisation
11.0006
μB

Additional Information

Prototype ID

ABC2D4E12_1_spg8

Decomposition

Na2Mn3O7 LaO2 Ca2Mn3O8 Na2MnO3

Computed at

2024-05-30 22:03:17.579950

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: agm011324530).

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 agm011324530
data_agm011324530
_cell_length_a     5.37459
_cell_length_b     5.37459
_cell_length_c     9.27808
_cell_angle_alpha  73.61206
_cell_angle_beta   73.61206
_cell_angle_gamma  60.65408
_cell_volume       220.78414
_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 0.38341 0.11783 0.25351 1.00000
  Na2 Na 0.88217 0.61659 0.74649 1.00000
  Ca1 Ca 0.61201 0.38799 0.50000 1.00000
  La1 La 0.12244 0.87756 0.00000 1.00000
  Mn1 Mn 0.25105 0.00154 0.62092 1.00000
  Mn2 Mn 0.75204 0.49782 0.12988 1.00000
  Mn3 Mn 0.99846 0.74895 0.37908 1.00000
  Mn4 Mn 0.50218 0.24796 0.87012 1.00000
  O1 O 0.44930 0.03578 0.75528 1.00000
  O2 O 0.96422 0.55070 0.24472 1.00000
  O3 O 0.60445 0.84213 0.47827 1.00000
  O4 O 0.10020 0.37023 0.97678 1.00000
  O5 O 0.15787 0.39555 0.52173 1.00000
  O6 O 0.62977 0.89980 0.02322 1.00000
  O7 O 0.89509 0.14742 0.76978 1.00000
  O8 O 0.39526 0.65244 0.27075 1.00000
  O9 O 0.34756 0.60474 0.72925 1.00000
  O10 O 0.85258 0.10491 0.23022 1.00000
  O11 O 0.03834 0.96166 0.50000 1.00000
  O12 O 0.56162 0.43838 0.00000 1.00000
Get direct link