Navigation

HEAS Data Platform · Materials Science Database

MgCu3PH6

Alexandria ALEX

Alex-ID: agm006777531 · Space group: R3 (#146)

Basic Information

Formula
MgCu3PH6
Alex-ID
agm006777531
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
104.36
ų
Cell a
4.7097
Å
Cell b
4.7097
Å
Cell c
4.7097
Å
α angle
88.52
°
β angle
88.52
°
γ angle
88.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu3PH6
Mg
1.00 · 9.1%
Cu
3.00 · 27.3%
P
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2807
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-37.4124
eV
Raw total energy
-37.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7242
eV
DOS at Fermi level
0.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_2_spg146

Decomposition

PH4 MgH6 Mg3P2 Cu

Computed at

2024-01-28 02:09:12.131399

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: agm006777531).

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 agm006777531
data_agm006777531
_cell_length_a     4.70971
_cell_length_b     4.70971
_cell_length_c     4.70971
_cell_angle_alpha  88.51527
_cell_angle_beta   88.51527
_cell_angle_gamma  88.51527
_cell_volume       104.36427
_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 0.29709 0.29709 0.29709 1.00000
  Cu1 Cu 0.86804 0.68917 0.39139 1.00000
  Cu2 Cu 0.68917 0.39139 0.86804 1.00000
  Cu3 Cu 0.39139 0.86804 0.68917 1.00000
  P1 P 0.99246 0.99246 0.99246 1.00000
  H1 H 0.90482 0.39604 0.59467 1.00000
  H2 H 0.59467 0.90482 0.39604 1.00000
  H3 H 0.70062 0.38979 0.20536 1.00000
  H4 H 0.20536 0.70062 0.38979 1.00000
  H5 H 0.38979 0.20536 0.70062 1.00000
  H6 H 0.39604 0.59467 0.90482 1.00000
Get direct link