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PmZn2GaPd2

Alexandria ALEX

Alex-ID: agm004749697 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmZn2GaPd2
Alex-ID
agm004749697
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.24
ų
Cell a
4.6719
Å
Cell b
4.6719
Å
Cell c
5.6462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn2GaPd2
Pm
1.00 · 16.7%
Zn
2.00 · 33.3%
Ga
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
-0.3134
eV/atom
Corrected total energy
-22.6023
eV
Raw total energy
-22.6023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1318
eV
DOS at Fermi level
3.3568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

PmZn3Pd2 Pm2Ga5Pd3 ZnPd

Computed at

2022-07-12 06:32:09.954118

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: agm004749697).

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 agm004749697
data_agm004749697
_cell_length_a     4.67192
_cell_length_b     4.67192
_cell_length_c     5.64617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.23794
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.73917 1.00000
  Zn2 Zn 0.50000 0.50000 0.26083 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
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