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PmH4Rh2Au

Alexandria ALEX

Alex-ID: agm007494669 · Space group: P1 (#1)

Basic Information

Formula
PmH4Rh2Au
Alex-ID
agm007494669
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.44
ų
Cell a
4.4354
Å
Cell b
5.2910
Å
Cell c
4.6486
Å
α angle
113.56
°
β angle
90.16
°
γ angle
115.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH4Rh2Au
Pm
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-38.8910
eV
Raw total energy
-38.8909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
2.0691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_359_spg1

Decomposition

PmH5Rh PmAu3 Au Rh

Computed at

2024-03-15 18:38:09.710885

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: agm007494669).

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 agm007494669
data_agm007494669
_cell_length_a     4.43536
_cell_length_b     5.29100
_cell_length_c     4.64856
_cell_angle_alpha  113.56444
_cell_angle_beta   90.15531
_cell_angle_gamma  115.25679
_cell_volume       88.43634
_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 0.00018 0.01070 0.53702 1.00000
  H1 H 0.53860 0.39108 0.43650 1.00000
  H2 H 0.17356 0.70479 0.76245 1.00000
  H3 H 0.81621 0.90799 0.98881 1.00000
  H4 H 0.56857 0.13789 0.75275 1.00000
  Rh1 Rh 0.51070 0.04250 0.08206 1.00000
  Rh2 Rh 0.76543 0.52789 0.82954 1.00000
  Au1 Au 0.23970 0.50306 0.22382 1.00000
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