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MgCu2P

Alexandria ALEX

Alex-ID: agm005490362 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgCu2P
Alex-ID
agm005490362
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
115.38
ų
Cell a
3.9586
Å
Cell b
3.9586
Å
Cell c
8.5015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2P
Mg
2.00 · 25.0%
Cu
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.1218
eV/atom
Corrected total energy
-31.6230
eV
Raw total energy
-31.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1616
eV
DOS at Fermi level
1.8477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

MgCuP Cu

Computed at

2023-03-19 01:47:46.792988

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: agm005490362).

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 agm005490362
data_agm005490362
_cell_length_a     3.95860
_cell_length_b     3.95860
_cell_length_c     8.50155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.37525
_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 0.33333 0.66667 0.25000 1.00000
  Mg2 Mg 0.66667 0.33333 0.75000 1.00000
  Cu1 Cu 0.33333 0.66667 0.58785 1.00000
  Cu2 Cu 0.66667 0.33333 0.08785 1.00000
  Cu3 Cu 0.66667 0.33333 0.41215 1.00000
  Cu4 Cu 0.33333 0.66667 0.91215 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
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