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HEAS Data Platform · Materials Science Database

BaCa5Mg6

Alexandria ALEX

Alex-ID: agm006113796 · Space group: Cmmm (#65)

Basic Information

Formula
BaCa5Mg6
Alex-ID
agm006113796
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.72
ų
Cell a
5.7325
Å
Cell b
8.0119
Å
Cell c
9.0183
Å
α angle
90.00
°
β angle
71.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa5Mg6
Mg
6.00 · 50.0%
Ca
5.00 · 41.7%
Ba
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-22.2885
eV
Raw total energy
-22.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

CaMg2 Ba Ca

Computed at

2023-08-31 17:45:14.936975

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: agm006113796).

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 agm006113796
data_agm006113796
_cell_length_a     5.73247
_cell_length_b     8.01189
_cell_length_c     9.01830
_cell_angle_alpha  89.99979
_cell_angle_beta   71.46861
_cell_angle_gamma  89.99937
_cell_volume       392.71536
_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
  Mg1 Mg 0.82761 0.73808 0.34479 1.00000
  Mg2 Mg 0.82760 0.26192 0.34479 1.00000
  Mg3 Mg 0.50001 0.26219 0.00000 1.00000
  Mg4 Mg 0.49999 0.73781 1.00000 1.00000
  Mg5 Mg 0.17240 0.73808 0.65521 1.00000
  Mg6 Mg 0.17239 0.26192 0.65521 1.00000
  Ca1 Ca 0.66321 0.50000 0.67358 1.00000
  Ca2 Ca 0.33183 1.00000 0.33634 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66817 0.00000 0.66366 1.00000
  Ca5 Ca 0.33679 0.50000 0.32642 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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