Navigation

HEAS Data Platform · Materials Science Database

Pm2Zn6Ga

Alexandria ALEX

Alex-ID: agm005665822 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm2Zn6Ga
Alex-ID
agm005665822
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.91
ų
Cell a
5.8046
Å
Cell b
5.8299
Å
Cell c
5.8314
Å
α angle
119.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn6Ga
Pm
2.00 · 22.2%
Zn
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-23.1336
eV
Raw total energy
-23.1336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0282
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

PmZn3Ga Pm3Zn11 Pm3(ZnGa)4

Computed at

2023-07-12 23:43:41.143407

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: agm005665822).

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 agm005665822
data_agm005665822
_cell_length_a     5.80462
_cell_length_b     5.82994
_cell_length_c     5.83141
_cell_angle_alpha  119.99166
_cell_angle_beta   89.98803
_cell_angle_gamma  90.00000
_cell_volume       170.91442
_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 0.84625 0.66664 0.33327 1.00000
  Pm2 Pm 0.15375 0.33336 0.66673 1.00000
  Zn1 Zn 0.34041 0.35646 0.17825 1.00000
  Zn2 Zn 0.34038 0.82160 0.64320 1.00000
  Zn3 Zn 0.34041 0.82180 0.17825 1.00000
  Zn4 Zn 0.65959 0.64354 0.82175 1.00000
  Zn5 Zn 0.65962 0.17840 0.35680 1.00000
  Zn6 Zn 0.65959 0.17820 0.82175 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link