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Pm4MgZn2

Alexandria ALEX

Alex-ID: agm005992783 · Space group: R-3m (#166)

Basic Information

Formula
Pm4MgZn2
Alex-ID
agm005992783
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.58
ų
Cell a
5.1993
Å
Cell b
5.1993
Å
Cell c
8.7971
Å
α angle
72.81
°
β angle
72.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgZn2
Pm
4.00 · 57.1%
Mg
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-23.9606
eV
Raw total energy
-23.9606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.8775
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Pm3MgZn2 Pm

Computed at

2023-10-13 19:44:18

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: agm005992783).

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 agm005992783
data_agm005992783
_cell_length_a     5.19926
_cell_length_b     5.19926
_cell_length_c     8.79708
_cell_angle_alpha  72.81184
_cell_angle_beta   72.81184
_cell_angle_gamma  60.00001
_cell_volume       193.58446
_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
  Pm1 Pm 0.86662 0.86662 0.40015 1.00000
  Pm2 Pm 0.13338 0.13338 0.59985 1.00000
  Pm3 Pm 0.61311 0.61311 0.16066 1.00000
  Pm4 Pm 0.38689 0.38689 0.83934 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74063 0.74063 0.77810 1.00000
  Zn2 Zn 0.25937 0.25937 0.22190 1.00000
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