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Ba3Mg2Cu7

Alexandria ALEX

Alex-ID: agm024995433 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Mg2Cu7
Alex-ID
agm024995433
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.91
ų
Cell a
8.9983
Å
Cell b
8.9983
Å
Cell c
8.9983
Å
α angle
39.97
°
β angle
39.97
°
γ angle
39.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg2Cu7
Ba
3.00 · 25.0%
Mg
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-37.7298
eV
Raw total energy
-37.7298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

MgCu2 BaCu

Computed at

2025-05-17 00:14:16

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: agm024995433).

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 agm024995433
data_agm024995433
_cell_length_a     8.99833
_cell_length_b     8.99833
_cell_length_c     8.99833
_cell_angle_alpha  39.97204
_cell_angle_beta   39.97204
_cell_angle_gamma  39.97204
_cell_volume       270.91321
_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
  Ba2 Ba 0.15053 0.15053 0.15053 1.00000
  Ba3 Ba 0.84947 0.84947 0.84947 1.00000
  Mg1 Mg 0.31628 0.31628 0.31628 1.00000
  Mg2 Mg 0.68372 0.68372 0.68372 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.14849 0.54703 0.54703 1.00000
  Cu3 Cu 0.54703 0.54703 0.14849 1.00000
  Cu4 Cu 0.54703 0.14849 0.54703 1.00000
  Cu5 Cu 0.85151 0.45297 0.45297 1.00000
  Cu6 Cu 0.45297 0.85151 0.45297 1.00000
  Cu7 Cu 0.45297 0.45297 0.85151 1.00000
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