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CaLaMn2O6

Alexandria ALEX

Alex-ID: agm005234582 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CaLaMn2O6
Alex-ID
agm005234582
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
234.01
ų
Cell a
5.4855
Å
Cell b
5.5290
Å
Cell c
7.7156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaMn2O6
Ca
2.00 · 10.0%
La
2.00 · 10.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.7741
eV/atom
Corrected total energy
-165.5172
eV
Raw total energy
-150.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0892
eV
DOS at Fermi level
3.2801
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ca6MnO8 CaLa2Mn3O9 Ca2Mn3O8

Computed at

2023-05-08 10:26:00.669689

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: agm005234582).

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 agm005234582
data_agm005234582
_cell_length_a     5.48549
_cell_length_b     5.52903
_cell_length_c     7.71555
_cell_angle_alpha  89.99855
_cell_angle_beta   90.00077
_cell_angle_gamma  89.96739
_cell_volume       234.00826
_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 0.98563 0.20838 0.50005 1.00000
  Ca2 Ca 0.48552 0.79176 0.99997 1.00000
  La1 La 0.97062 0.28103 0.00003 1.00000
  La2 La 0.47068 0.71890 0.49996 1.00000
  Mn1 Mn 0.47673 0.24996 0.25059 1.00000
  Mn2 Mn 0.97681 0.75002 0.75061 1.00000
  Mn3 Mn 0.47679 0.24998 0.74940 1.00000
  Mn4 Mn 0.97674 0.75002 0.24940 1.00000
  O1 O 0.90867 0.76906 0.50001 1.00000
  O2 O 0.40865 0.23179 1.00000 1.00000
  O3 O 0.05477 0.73459 0.00001 1.00000
  O4 O 0.55476 0.26458 0.49999 1.00000
  O5 O 0.75985 0.03342 0.78632 1.00000
  O6 O 0.75953 0.03317 0.21359 1.00000
  O7 O 0.25982 0.96653 0.71417 1.00000
  O8 O 0.25952 0.96676 0.28591 1.00000
  O9 O 0.18978 0.46261 0.29090 1.00000
  O10 O 0.18972 0.46247 0.70914 1.00000
  O11 O 0.68983 0.53741 0.20954 1.00000
  O12 O 0.68977 0.53756 0.79041 1.00000
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