BaCaMg(AsO4)2

Alexandria ALEX

Alex-ID: agm010928828 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCaMg(AsO4)2

Alex-ID

agm010928828

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

387.75

Å³

Cell a

7.1402

Cell b

5.8356

Cell c

9.6153

α angle

93.79

β angle

80.05

γ angle

100.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCaMg(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2771

eV/atom

Formation energy

-2.3509

eV/atom

Corrected total energy

-170.0906

Raw total energy

-158.8539

Electronic Structure

Indirect band gap

3.0105

Direct band gap

3.0576

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E8_91_spg2

Decomposition

Ca19Mg2(AsO4)14 BaMg2(AsO4)2 Ba19Mg2(AsO4)14

Computed at

2024-09-21 20:36:14.977101

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: agm010928828).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010928828
data_agm010928828
_cell_length_a     7.14018
_cell_length_b     5.83565
_cell_length_c     9.61530
_cell_angle_alpha  93.79160
_cell_angle_beta   80.05135
_cell_angle_gamma  100.51255
_cell_volume       387.75028
_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 0.27452 0.73052 0.00689 1.00000
  Ba2 Ba 0.72548 0.26948 0.99311 1.00000
  Ca1 Ca 0.50463 0.75471 0.60266 1.00000
  Ca2 Ca 0.49537 0.24529 0.39734 1.00000
  Mg1 Mg 0.97629 0.30154 0.59807 1.00000
  Mg2 Mg 0.02371 0.69846 0.40193 1.00000
  As1 As 0.12075 0.20401 0.22428 1.00000
  As2 As 0.87925 0.79599 0.77572 1.00000
  As3 As 0.66380 0.75367 0.23575 1.00000
  As4 As 0.33620 0.24633 0.76425 1.00000
  O1 O 0.95461 0.66297 0.90340 1.00000
  O2 O 0.36895 0.23223 0.17506 1.00000
  O3 O 0.95256 0.09532 0.76650 1.00000
  O4 O 0.28472 0.34690 0.60424 1.00000
  O5 O 0.63105 0.76777 0.82494 1.00000
  O6 O 0.32087 0.84074 0.42306 1.00000
  O7 O 0.67913 0.15926 0.57694 1.00000
  O8 O 0.30511 0.94452 0.75525 1.00000
  O9 O 0.04744 0.90468 0.23350 1.00000
  O10 O 0.69489 0.05548 0.24475 1.00000
  O11 O 0.04539 0.33703 0.09660 1.00000
  O12 O 0.05580 0.34607 0.38513 1.00000
  O13 O 0.94420 0.65393 0.61487 1.00000
  O14 O 0.38906 0.69620 0.29434 1.00000
  O15 O 0.71528 0.65310 0.39576 1.00000
  O16 O 0.61094 0.30380 0.70566 1.00000

Get direct link