SrMg2(AsO4)2

Alexandria ALEX

Alex-ID: agm010929587 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrMg2(AsO4)2

Alex-ID

agm010929587

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

352.40

Å³

Cell a

5.7056

Cell b

7.3231

Cell c

9.5688

α angle

107.27

β angle

107.03

γ angle

98.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrMg2(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0028

eV/atom

Formation energy

-2.5487

eV/atom

Corrected total energy

-173.9539

Raw total energy

-162.7173

Electronic Structure

Indirect band gap

3.4097

Direct band gap

3.4173

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_57_spg2

Decomposition

Mg3(AsO4)2 Sr19Mg2(AsO4)14

Computed at

2024-08-24 23:59:17.154663

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: agm010929587).

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 agm010929587
data_agm010929587
_cell_length_a     5.70556
_cell_length_b     7.32306
_cell_length_c     9.56882
_cell_angle_alpha  107.26761
_cell_angle_beta   107.03302
_cell_angle_gamma  98.70101
_cell_volume       352.39534
_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
  Sr1 Sr 0.79765 0.24546 0.05059 1.00000
  Sr2 Sr 0.20235 0.75454 0.94941 1.00000
  Mg1 Mg 0.68518 0.28651 0.66698 1.00000
  Mg2 Mg 0.31482 0.71349 0.33302 1.00000
  Mg3 Mg 0.92330 0.70213 0.55773 1.00000
  Mg4 Mg 0.07670 0.29787 0.44227 1.00000
  As1 As 0.84840 0.82172 0.24224 1.00000
  As2 As 0.15160 0.17828 0.75776 1.00000
  As3 As 0.45680 0.28007 0.30361 1.00000
  As4 As 0.54320 0.71993 0.69639 1.00000
  O1 O 0.02383 0.32801 0.87626 1.00000
  O2 O 0.97617 0.67199 0.12374 1.00000
  O3 O 0.52993 0.72760 0.19867 1.00000
  O4 O 0.47007 0.27240 0.80133 1.00000
  O5 O 0.10050 0.94434 0.76099 1.00000
  O6 O 0.89950 0.05566 0.23901 1.00000
  O7 O 0.76377 0.57797 0.70117 1.00000
  O8 O 0.23623 0.42203 0.29883 1.00000
  O9 O 0.58356 0.80732 0.55289 1.00000
  O10 O 0.41644 0.19268 0.44711 1.00000
  O11 O 0.61713 0.87849 0.88201 1.00000
  O12 O 0.38287 0.12151 0.11799 1.00000
  O13 O 0.04343 0.81501 0.41717 1.00000
  O14 O 0.95657 0.18499 0.58283 1.00000
  O15 O 0.76604 0.42315 0.36899 1.00000
  O16 O 0.23396 0.57685 0.63101 1.00000

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