Navigation

HEAS Data Platform · Materials Science Database

Mg4TiCu8

Alexandria ALEX

Alex-ID: agm097310243 · Space group: P1 (#1)

Basic Information

Formula
Mg4TiCu8
Alex-ID
agm097310243
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.94
ų
Cell a
6.3629
Å
Cell b
6.4247
Å
Cell c
6.3380
Å
α angle
116.51
°
β angle
91.40
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4TiCu8
Mg
4.00 · 30.8%
Ti
1.00 · 7.7%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-47.1750
eV
Raw total energy
-47.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0664
eV
DOS at Fermi level
6.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_508_spg5

Decomposition

Mg2Cu TiCu MgCu2

Computed at

2025-06-16 18:35:56

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: agm097310243).

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 agm097310243
data_agm097310243
_cell_length_a     6.36295
_cell_length_b     6.42466
_cell_length_c     6.33802
_cell_angle_alpha  116.50587
_cell_angle_beta   91.39713
_cell_angle_gamma  116.63040
_cell_volume       198.94215
_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 0.01829 0.14850 0.05466 1.00000
  Mg2 Mg 0.99127 0.75110 0.54566 1.00000
  Mg3 Mg 0.13784 0.39932 0.61867 1.00000
  Mg4 Mg 0.86837 0.52951 0.98848 1.00000
  Ti1 Ti 0.47815 0.01606 0.02619 1.00000
  Cu1 Cu 0.38999 0.26409 0.83491 1.00000
  Cu2 Cu 0.23149 0.02593 0.34918 1.00000
  Cu3 Cu 0.31942 0.63793 0.12147 1.00000
  Cu4 Cu 0.61274 0.66966 0.77591 1.00000
  Cu5 Cu 0.49910 0.46900 0.31632 1.00000
  Cu6 Cu 0.67683 0.27829 0.49805 1.00000
  Cu7 Cu 0.51038 0.91244 0.59473 1.00000
  Cu8 Cu 0.76614 0.89817 0.27577 1.00000
Get direct link