CaMgFe(AsO4)2

Alexandria ALEX

Alex-ID: agm010932113 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaMgFe(AsO4)2

Alex-ID

agm010932113

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

351.51

Å³

Cell a

5.6883

Cell b

7.6246

Cell c

9.2310

α angle

106.96

β angle

107.36

γ angle

99.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaMgFe(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0070

eV/atom

Formation energy

-2.3181

eV/atom

Corrected total energy

-182.3199

Raw total energy

-165.6173

Electronic Structure

Indirect band gap

2.1909

Direct band gap

2.3105

DOS at Fermi level

0.0000

Total magnetisation

8.0004

μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

Ca19Mg2(AsO4)14 Fe3(AsO4)2 Mg3(AsO4)2

Computed at

2024-11-02 18:33:27.298740

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: agm010932113).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010932113
data_agm010932113
_cell_length_a     5.68832
_cell_length_b     7.62457
_cell_length_c     9.23105
_cell_angle_alpha  106.96105
_cell_angle_beta   107.36243
_cell_angle_gamma  99.38350
_cell_volume       351.51447
_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 0.77773 0.20746 0.04730 1.00000
  Ca2 Ca 0.22227 0.79254 0.95270 1.00000
  Mg1 Mg 0.92350 0.69733 0.55110 1.00000
  Mg2 Mg 0.07650 0.30267 0.44890 1.00000
  Fe1 Fe 0.69942 0.30580 0.69239 1.00000
  Fe2 Fe 0.30058 0.69420 0.30761 1.00000
  As1 As 0.85098 0.83149 0.22699 1.00000
  As2 As 0.14902 0.16851 0.77301 1.00000
  As3 As 0.45415 0.28271 0.30137 1.00000
  As4 As 0.54585 0.71729 0.69863 1.00000
  O1 O 0.00206 0.28672 0.89461 1.00000
  O2 O 0.99794 0.71328 0.10539 1.00000
  O3 O 0.52792 0.72792 0.16749 1.00000
  O4 O 0.47208 0.27208 0.83251 1.00000
  O5 O 0.10050 0.93572 0.75836 1.00000
  O6 O 0.89950 0.06428 0.24164 1.00000
  O7 O 0.77640 0.58993 0.71987 1.00000
  O8 O 0.22360 0.41007 0.28013 1.00000
  O9 O 0.58384 0.78486 0.54148 1.00000
  O10 O 0.41616 0.21514 0.45852 1.00000
  O11 O 0.60891 0.88281 0.88423 1.00000
  O12 O 0.39109 0.11719 0.11577 1.00000
  O13 O 0.03589 0.80905 0.40466 1.00000
  O14 O 0.96411 0.19095 0.59534 1.00000
  O15 O 0.76567 0.42155 0.36501 1.00000
  O16 O 0.23433 0.57845 0.63499 1.00000

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