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Mg2Zn3P

Alexandria ALEX

Alex-ID: agm002159779 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Zn3P
Alex-ID
agm002159779
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.31
ų
Cell a
5.1787
Å
Cell b
5.1787
Å
Cell c
5.1787
Å
α angle
61.41
°
β angle
61.41
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn3P
P
1.00 · 16.7%
Zn
3.00 · 50.0%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2843
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-12.5881
eV
Raw total energy
-12.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

MgZn2 Mg3P2 Zn

Computed at

2018-05-24 15:16:42

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: agm002159779).

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 agm002159779
data_agm002159779
_cell_length_a     5.17869
_cell_length_b     5.17870
_cell_length_c     5.17869
_cell_angle_alpha  61.40796
_cell_angle_beta   61.40808
_cell_angle_gamma  61.40796
_cell_volume       101.31380
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.37719 0.37720 0.37719 1.00000
  Mg2 Mg 0.62281 0.62281 0.62281 1.00000
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