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ErAl2H7Pt2

Alexandria ALEX

Alex-ID: agm006936656 · Space group: P1 (#1)

Basic Information

Formula
ErAl2H7Pt2
Alex-ID
agm006936656
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.67
ų
Cell a
4.2034
Å
Cell b
4.3883
Å
Cell c
7.2388
Å
α angle
78.77
°
β angle
92.30
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2H7Pt2
Er
1.00 · 8.3%
Al
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-0.3791
eV/atom
Corrected total energy
-51.4578
eV
Raw total energy
-51.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2835
eV
DOS at Fermi level
1.3535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_732_spg1

Decomposition

ErH3 H2 AlPt

Computed at

2025-05-29 06:37:01

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: agm006936656).

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 agm006936656
data_agm006936656
_cell_length_a     4.20339
_cell_length_b     4.38828
_cell_length_c     7.23883
_cell_angle_alpha  78.77264
_cell_angle_beta   92.30443
_cell_angle_gamma  74.60546
_cell_volume       125.67276
_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 0.60977 0.30204 0.49672 1.00000
  Al1 Al 0.14387 0.15424 0.86087 1.00000
  Al2 Al 0.76704 0.91625 0.16032 1.00000
  H1 H 0.11775 0.35265 0.61842 1.00000
  H2 H 0.97645 0.91626 0.71740 1.00000
  H3 H 0.50607 0.75575 0.64119 1.00000
  H4 H 0.26211 0.59900 0.24142 1.00000
  H5 H 0.15948 0.07482 0.39081 1.00000
  H6 H 0.46287 0.57244 0.95504 1.00000
  H7 H 0.69976 0.78671 0.39043 1.00000
  Pt1 Pt 0.08834 0.31408 0.17856 1.00000
  Pt2 Pt 0.70649 0.75575 0.84883 1.00000
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