Ba2Mg(AsO4)2

Alexandria ALEX

Alex-ID: agm019989609 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ba2Mg(AsO4)2

Alex-ID

agm019989609

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

859.59

Å³

Cell a

9.2320

Cell b

5.5577

Cell c

17.5899

α angle

72.26

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Mg(AsO4)2

8.00 · 15.4%

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-2.6223

eV/atom

Corrected total energy

-353.9813

Raw total energy

-331.5080

Electronic Structure

Indirect band gap

3.5185

Direct band gap

3.5185

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_8_spg14

Decomposition

Ba19Mg2(AsO4)14 BaMg2(AsO4)2

Computed at

2024-09-13 12:48:23.304381

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: agm019989609).

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 agm019989609
data_agm019989609
_cell_length_a     9.23195
_cell_length_b     5.55768
_cell_length_c     17.58989
_cell_angle_alpha  72.25877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       859.58586
_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
  Ba1 Ba 0.33286 0.47764 0.26866 1.00000
  Ba2 Ba 0.69617 0.30840 0.48057 1.00000
  Ba3 Ba 0.16714 0.47764 0.76866 1.00000
  Ba4 Ba 0.83286 0.52236 0.23134 1.00000
  Ba5 Ba 0.66714 0.52236 0.73134 1.00000
  Ba6 Ba 0.19617 0.69160 0.01943 1.00000
  Ba7 Ba 0.30383 0.69160 0.51943 1.00000
  Ba8 Ba 0.80383 0.30840 0.98057 1.00000
  Mg1 Mg 0.98243 0.91301 0.36441 1.00000
  Mg2 Mg 0.01757 0.08699 0.63559 1.00000
  Mg3 Mg 0.48243 0.08699 0.13559 1.00000
  Mg4 Mg 0.51757 0.91301 0.86441 1.00000
  As1 As 0.39209 0.08342 0.66710 1.00000
  As2 As 0.89209 0.91658 0.83290 1.00000
  As3 As 0.08632 0.32182 0.42497 1.00000
  As4 As 0.41368 0.32182 0.92497 1.00000
  As5 As 0.58632 0.67818 0.07503 1.00000
  As6 As 0.91368 0.67818 0.57503 1.00000
  As7 As 0.60791 0.91658 0.33290 1.00000
  As8 As 0.10791 0.08342 0.16710 1.00000
  O1 O 0.70150 0.88835 0.09903 1.00000
  O2 O 0.97020 0.72686 0.91943 1.00000
  O3 O 0.47020 0.27314 0.58057 1.00000
  O4 O 0.48128 0.12930 0.74769 1.00000
  O5 O 0.59943 0.70535 0.97608 1.00000
  O6 O 0.07898 0.75362 0.60842 1.00000
  O7 O 0.09943 0.29465 0.52392 1.00000
  O8 O 0.92102 0.24638 0.39158 1.00000
  O9 O 0.90057 0.70535 0.47608 1.00000
  O10 O 0.28322 0.18581 0.17328 1.00000
  O11 O 0.63388 0.37397 0.13033 1.00000
  O12 O 0.10185 0.77128 0.16846 1.00000
  O13 O 0.60185 0.22872 0.33154 1.00000
  O14 O 0.20150 0.11165 0.40097 1.00000
  O15 O 0.01872 0.12930 0.24769 1.00000
  O16 O 0.13388 0.62603 0.36967 1.00000
  O17 O 0.02980 0.27314 0.08057 1.00000
  O18 O 0.89815 0.22872 0.83154 1.00000
  O19 O 0.78322 0.81419 0.32672 1.00000
  O20 O 0.71678 0.81419 0.82672 1.00000
  O21 O 0.79850 0.88835 0.59903 1.00000
  O22 O 0.51872 0.87070 0.25231 1.00000
  O23 O 0.40057 0.29465 0.02392 1.00000
  O24 O 0.86612 0.37397 0.63033 1.00000
  O25 O 0.21678 0.18581 0.67328 1.00000
  O26 O 0.98128 0.87070 0.75231 1.00000
  O27 O 0.52980 0.72686 0.41943 1.00000
  O28 O 0.57898 0.24638 0.89158 1.00000
  O29 O 0.39815 0.77128 0.66846 1.00000
  O30 O 0.29850 0.11165 0.90097 1.00000
  O31 O 0.42102 0.75362 0.10842 1.00000
  O32 O 0.36612 0.62603 0.86967 1.00000

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