Navigation

HEAS Data Platform · Materials Science Database

Ba2(Ca3Mg2)3

Alexandria ALEX

Alex-ID: agm005658062 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba2(Ca3Mg2)3
Alex-ID
agm005658062
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
764.09
ų
Cell a
7.3946
Å
Cell b
7.3946
Å
Cell c
16.1353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(Ca3Mg2)3
Ba
2.00 · 11.8%
Ca
9.00 · 52.9%
Mg
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
0.1702
eV/atom
Corrected total energy
-28.5389
eV
Raw total energy
-28.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.7933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

CaMg2 Ba Ca

Computed at

2023-06-18 20:12:40.972481

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: agm005658062).

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 agm005658062
data_agm005658062
_cell_length_a     7.39465
_cell_length_b     7.39465
_cell_length_c     16.13530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       764.08643
_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 0.00000 0.00000 0.66137 1.00000
  Ba2 Ba 0.00000 0.00000 0.33863 1.00000
  Ca1 Ca 0.50000 0.00000 0.83380 1.00000
  Ca2 Ca 0.00000 0.50000 0.83380 1.00000
  Ca3 Ca 0.50000 0.50000 0.83380 1.00000
  Ca4 Ca 0.50000 0.00000 0.16620 1.00000
  Ca5 Ca 0.00000 0.50000 0.16620 1.00000
  Ca6 Ca 0.50000 0.50000 0.16620 1.00000
  Ca7 Ca 0.50000 0.00000 0.50000 1.00000
  Ca8 Ca 0.00000 0.50000 0.50000 1.00000
  Ca9 Ca 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.00000 1.00000
  Mg3 Mg 0.33333 0.66667 0.66757 1.00000
  Mg4 Mg 0.66667 0.33333 0.66757 1.00000
  Mg5 Mg 0.66667 0.33333 0.33243 1.00000
  Mg6 Mg 0.33333 0.66667 0.33243 1.00000
Get direct link