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CaLa2Mn3O9

Alexandria ALEX

Alex-ID: agm005245671 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
CaLa2Mn3O9
Alex-ID
agm005245671
Elements
4
Sites
30
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
357.87
ų
Cell a
5.5598
Å
Cell b
5.5598
Å
Cell c
13.3686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Mn3O9
Ca
2.00 · 6.7%
La
4.00 · 13.3%
Mn
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.8538
eV/atom
Corrected total energy
-253.5922
eV
Raw total energy
-230.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.0022
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

AB2C3D9_11_spg165

Decomposition

CaLa2Mn3O9

Computed at

2023-05-15 05:20:19.457874

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: agm005245671).

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 agm005245671
data_agm005245671
_cell_length_a     5.55978
_cell_length_b     5.55978
_cell_length_c     13.36855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       357.87369
_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 0.00000 0.00000 0.75000 1.00000
  Ca2 Ca 0.00000 0.00000 0.25000 1.00000
  La1 La 0.33333 0.66667 0.08588 1.00000
  La2 La 0.66667 0.33333 0.41412 1.00000
  La3 La 0.33333 0.66667 0.58588 1.00000
  La4 La 0.66667 0.33333 0.91412 1.00000
  Mn1 Mn 0.33333 0.66667 0.33217 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.66667 0.33333 0.66783 1.00000
  Mn4 Mn 0.33333 0.66667 0.83217 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
  Mn6 Mn 0.66667 0.33333 0.16783 1.00000
  O1 O 0.76746 0.10554 0.08160 1.00000
  O2 O 0.10554 0.76746 0.41840 1.00000
  O3 O 0.42770 0.42770 0.75000 1.00000
  O4 O 0.33809 0.23254 0.08160 1.00000
  O5 O 0.66191 0.89446 0.41840 1.00000
  O6 O 0.00000 0.57230 0.75000 1.00000
  O7 O 0.89446 0.66191 0.08160 1.00000
  O8 O 0.23254 0.33809 0.41840 1.00000
  O9 O 0.57230 0.00000 0.75000 1.00000
  O10 O 0.66191 0.76746 0.91840 1.00000
  O11 O 0.00000 0.42770 0.25000 1.00000
  O12 O 0.33809 0.10554 0.58160 1.00000
  O13 O 0.10554 0.33809 0.91840 1.00000
  O14 O 0.42770 0.00000 0.25000 1.00000
  O15 O 0.76746 0.66191 0.58160 1.00000
  O16 O 0.23254 0.89446 0.91840 1.00000
  O17 O 0.57230 0.57230 0.25000 1.00000
  O18 O 0.89446 0.23254 0.58160 1.00000
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