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ErH4Pt2Au

Alexandria ALEX

Alex-ID: agm007129390 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ErH4Pt2Au
Alex-ID
agm007129390
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.08
ų
Cell a
5.1743
Å
Cell b
4.9742
Å
Cell c
5.1282
Å
α angle
65.46
°
β angle
59.67
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH4Pt2Au
Er
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.4481
eV/atom
Corrected total energy
-36.5601
eV
Raw total energy
-36.5601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4627
eV
DOS at Fermi level
0.7584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_304_spg8

Decomposition

ErAu4 Er2Pt5Au ErH3Pt Er(H3Pt)4

Computed at

2024-03-15 18:04:49.889772

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: agm007129390).

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 agm007129390
data_agm007129390
_cell_length_a     5.17426
_cell_length_b     4.97424
_cell_length_c     5.12816
_cell_angle_alpha  65.45737
_cell_angle_beta   59.66562
_cell_angle_gamma  61.03122
_cell_volume       97.08344
_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
  Er1 Er 0.60838 0.40438 0.38290 1.00000
  H1 H 0.69758 0.57258 0.85473 1.00000
  H2 H 0.21177 0.30965 0.87561 1.00000
  H3 H 0.74258 0.04029 0.80972 1.00000
  H4 H 0.33494 0.95644 0.54831 1.00000
  Pt1 Pt 0.40485 0.09244 0.14736 1.00000
  Pt2 Pt 0.98793 0.25229 0.74531 1.00000
  Au1 Au 0.01195 0.75897 0.24900 1.00000
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