Navigation

HEAS Data Platform · Materials Science Database

PmZn(H3Au)2

Alexandria ALEX

Alex-ID: agm007844331 · Space group: C2/c (#15)

Basic Information

Formula
PmZn(H3Au)2
Alex-ID
agm007844331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.91
ų
Cell a
6.7909
Å
Cell b
6.7909
Å
Cell c
5.5381
Å
α angle
77.66
°
β angle
102.34
°
γ angle
78.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn(H3Au)2
Pm
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-67.7680
eV
Raw total energy
-67.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

PmH3 Zn2Au3 H6Au

Computed at

2025-05-27 05:32:09

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: agm007844331).

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 agm007844331
data_agm007844331
_cell_length_a     6.79094
_cell_length_b     6.79094
_cell_length_c     5.53808
_cell_angle_alpha  77.66086
_cell_angle_beta   102.33914
_cell_angle_gamma  78.79900
_cell_volume       235.90750
_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 0.19422 0.19422 0.25000 1.00000
  Pm2 Pm 0.80578 0.80578 0.75000 1.00000
  Zn1 Zn 0.65884 0.65884 0.25000 1.00000
  Zn2 Zn 0.34116 0.34116 0.75000 1.00000
  H1 H 0.56220 0.05282 0.37702 1.00000
  H2 H 0.05282 0.56220 0.12298 1.00000
  H3 H 0.43780 0.94718 0.62298 1.00000
  H4 H 0.94718 0.43780 0.87702 1.00000
  H5 H 0.86941 0.20721 0.38328 1.00000
  H6 H 0.20721 0.86941 0.11672 1.00000
  H7 H 0.13059 0.79279 0.61672 1.00000
  H8 H 0.79279 0.13059 0.88328 1.00000
  H9 H 0.34770 0.40569 0.01564 1.00000
  H10 H 0.40569 0.34770 0.48436 1.00000
  H11 H 0.65230 0.59431 0.98436 1.00000
  H12 H 0.59431 0.65230 0.51564 1.00000
  Au1 Au 0.93222 0.30660 0.64074 1.00000
  Au2 Au 0.30660 0.93222 0.85926 1.00000
  Au3 Au 0.06778 0.69340 0.35926 1.00000
  Au4 Au 0.69340 0.06778 0.14074 1.00000
Get direct link