Navigation

HEAS Data Platform · Materials Science Database

CaMn2AsO4

Alexandria ALEX

Alex-ID: agm004868614 · Space group: C2/c (#15)

Basic Information

Formula
CaMn2AsO4
Alex-ID
agm004868614
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.09
ų
Cell a
6.2778
Å
Cell b
6.2778
Å
Cell c
7.2535
Å
α angle
118.83
°
β angle
118.83
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2AsO4
Ca
2.00 · 12.5%
Mn
4.00 · 25.0%
As
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2512
eV/atom
Formation energy
-1.9346
eV/atom
Corrected total energy
-120.6008
eV
Raw total energy
-108.2591
eV

Electronic Structure

Indirect band gap
0.1029
eV
Direct band gap
0.2424
eV
DOS at Fermi level
1.3730
Total magnetisation
19.5056
μB

Additional Information

Prototype ID

ABC2D4_634_spg24

Decomposition

Ca3(AsO4)2 MnO CaO As

Computed at

2022-07-18 15:32:50.715338

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: agm004868614).

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 agm004868614
data_agm004868614
_cell_length_a     6.27778
_cell_length_b     6.27778
_cell_length_c     7.25347
_cell_angle_alpha  118.83049
_cell_angle_beta   118.83058
_cell_angle_gamma  90.60535
_cell_volume       208.09249
_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 0.50000 0.00001 1.00000
  Ca2 Ca 1.00000 0.50000 0.49999 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 1.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  O1 O 0.24341 0.75558 0.97927 1.00000
  O2 O 0.74442 0.25659 0.52073 1.00000
  O3 O 0.25558 0.74340 0.47927 1.00000
  O4 O 0.75660 0.24442 0.02073 1.00000
  O5 O 0.80933 0.82833 0.10984 1.00000
  O6 O 0.67167 0.69067 0.39016 1.00000
  O7 O 0.32833 0.30934 0.60984 1.00000
  O8 O 0.19067 0.17167 0.89016 1.00000
Get direct link