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HEAS Data Platform · Materials Science Database

BaCa2MgZn4

Alexandria ALEX

Alex-ID: agm004803003 · Space group: R-3m (#166)

Basic Information

Formula
BaCa2MgZn4
Alex-ID
agm004803003
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.97
ų
Cell a
5.0913
Å
Cell b
5.0913
Å
Cell c
10.0600
Å
α angle
75.34
°
β angle
75.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2MgZn4
Ba
1.00 · 12.5%
Ca
2.00 · 25.0%
Mg
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-13.7588
eV
Raw total energy
-13.7588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

CaMgZn BaMg2 Ba2Zn CaZn2

Computed at

2022-07-17 02:57:17.257794

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: agm004803003).

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 agm004803003
data_agm004803003
_cell_length_a     5.09128
_cell_length_b     5.09128
_cell_length_c     10.05995
_cell_angle_alpha  75.34210
_cell_angle_beta   75.34210
_cell_angle_gamma  60.00000
_cell_volume       215.97426
_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 0.00000 1.00000
  Ca1 Ca 0.76840 0.76840 0.69480 1.00000
  Ca2 Ca 0.23160 0.23160 0.30520 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.40266 0.40266 0.79201 1.00000
  Zn2 Zn 0.87695 0.87695 0.36914 1.00000
  Zn3 Zn 0.12305 0.12305 0.63086 1.00000
  Zn4 Zn 0.59734 0.59734 0.20799 1.00000
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