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Pm2MgZn4

Alexandria ALEX

Alex-ID: agm006012811 · Space group: R-3m (#166)

Basic Information

Formula
Pm2MgZn4
Alex-ID
agm006012811
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.03
ų
Cell a
4.8484
Å
Cell b
4.8484
Å
Cell c
8.5301
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MgZn4
Pm
2.00 · 28.6%
Mg
1.00 · 14.3%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-17.0781
eV
Raw total energy
-17.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0757
eV
DOS at Fermi level
3.7148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

PmMgZn2 PmZn2

Computed at

2023-10-13 19:43:20

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: agm006012811).

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 agm006012811
data_agm006012811
_cell_length_a     4.84836
_cell_length_b     4.84836
_cell_length_c     8.53014
_cell_angle_alpha  73.48962
_cell_angle_beta   73.48962
_cell_angle_gamma  59.99996
_cell_volume       164.03433
_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 0.75017 0.75017 0.74950 1.00000
  Pm2 Pm 0.24983 0.24983 0.25050 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.87412 0.87412 0.37765 1.00000
  Zn2 Zn 0.12588 0.12588 0.62235 1.00000
  Zn3 Zn 0.62577 0.62577 0.12270 1.00000
  Zn4 Zn 0.37423 0.37423 0.87730 1.00000
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