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Ca2Mg(AsO4)2

Alexandria ALEX

Alex-ID: agm010915844 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2Mg(AsO4)2
Alex-ID
agm010915844
Elements
4
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
362.08
ų
Cell a
5.9156
Å
Cell b
7.2755
Å
Cell c
9.5395
Å
α angle
106.69
°
β angle
106.07
°
γ angle
100.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg(AsO4)2
Ca
4.00 · 15.4%
Mg
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-2.6084
eV/atom
Corrected total energy
-176.9461
eV
Raw total energy
-165.7094
eV

Electronic Structure

Indirect band gap
3.4259
eV
Direct band gap
3.4440
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1346
μB

Additional Information

Prototype ID

AB2C2D8_285_spg2

Decomposition

Ca19Mg2(AsO4)14 Mg3(AsO4)2

Computed at

2024-12-06 00:56:17

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: agm010915844).

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 agm010915844
data_agm010915844
_cell_length_a     5.91562
_cell_length_b     7.27550
_cell_length_c     9.53947
_cell_angle_alpha  106.69072
_cell_angle_beta   106.06714
_cell_angle_gamma  100.61237
_cell_volume       362.07577
_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 0.77643 0.21601 0.04665 1.00000
  Ca2 Ca 0.22357 0.78399 0.95335 1.00000
  Ca3 Ca 0.67212 0.24471 0.66842 1.00000
  Ca4 Ca 0.32788 0.75529 0.33158 1.00000
  Mg1 Mg 0.92077 0.69943 0.55755 1.00000
  Mg2 Mg 0.07923 0.30057 0.44245 1.00000
  As1 As 0.82992 0.82158 0.21103 1.00000
  As2 As 0.17008 0.17842 0.78897 1.00000
  As3 As 0.46589 0.26858 0.29771 1.00000
  As4 As 0.53411 0.73142 0.70229 1.00000
  O1 O 0.01392 0.29691 0.89729 1.00000
  O2 O 0.51849 0.71975 0.14821 1.00000
  O3 O 0.10362 0.92946 0.76479 1.00000
  O4 O 0.72487 0.57839 0.68265 1.00000
  O5 O 0.48151 0.28025 0.85179 1.00000
  O6 O 0.58621 0.87147 0.58944 1.00000
  O7 O 0.41379 0.12853 0.41056 1.00000
  O8 O 0.59778 0.87142 0.89270 1.00000
  O9 O 0.89638 0.07054 0.23521 1.00000
  O10 O 0.40222 0.12858 0.10730 1.00000
  O11 O 0.98608 0.70309 0.10271 1.00000
  O12 O 0.96845 0.80067 0.38955 1.00000
  O13 O 0.03155 0.19933 0.61045 1.00000
  O14 O 0.77143 0.41198 0.37703 1.00000
  O15 O 0.27513 0.42161 0.31735 1.00000
  O16 O 0.22857 0.58802 0.62297 1.00000
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