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Er2H8Pt

Alexandria ALEX

Alex-ID: agm006664634 · Space group: C2/m (#12)

Basic Information

Formula
Er2H8Pt
Alex-ID
agm006664634
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.02
ų
Cell a
3.3647
Å
Cell b
5.1315
Å
Cell c
6.9223
Å
α angle
96.99
°
β angle
104.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2H8Pt
Er
2.00 · 18.2%
H
8.00 · 72.7%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-47.1411
eV
Raw total energy
-47.1411
eV

Electronic Structure

Indirect band gap
1.6616
eV
Direct band gap
1.8346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2832_spg2

Decomposition

ErH3Pt Er(H3Pt)4 ErH3

Computed at

2025-05-28 04:43:18

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: agm006664634).

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 agm006664634
data_agm006664634
_cell_length_a     3.36467
_cell_length_b     5.13146
_cell_length_c     6.92227
_cell_angle_alpha  96.99138
_cell_angle_beta   104.05156
_cell_angle_gamma  90.00813
_cell_volume       115.02452
_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 0.82396 0.77264 0.64814 1.00000
  Er2 Er 0.17604 0.22736 0.35186 1.00000
  H1 H 0.38765 0.10385 0.77532 1.00000
  H2 H 0.69292 0.49693 0.38572 1.00000
  H3 H 0.76691 0.14067 0.53399 1.00000
  H4 H 0.54725 0.31499 0.09312 1.00000
  H5 H 0.23309 0.85933 0.46601 1.00000
  H6 H 0.30708 0.50307 0.61428 1.00000
  H7 H 0.61235 0.89615 0.22468 1.00000
  H8 H 0.45275 0.68501 0.90688 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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