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ErH7Rh5

Alexandria ALEX

Alex-ID: agm006567153 · Space group: P1 (#1)

Basic Information

Formula
ErH7Rh5
Alex-ID
agm006567153
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.86
ų
Cell a
5.5159
Å
Cell b
5.5265
Å
Cell c
5.5005
Å
α angle
60.37
°
β angle
60.21
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH7Rh5
Er
1.00 · 7.7%
H
7.00 · 53.8%
Rh
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.2906
eV/atom
Corrected total energy
-67.7763
eV
Raw total energy
-67.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_70_spg216

Decomposition

Er(H2Rh)3 H8Rh3 Rh

Computed at

2024-02-29 10:21:00.098055

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: agm006567153).

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 agm006567153
data_agm006567153
_cell_length_a     5.51595
_cell_length_b     5.52649
_cell_length_c     5.50051
_cell_angle_alpha  60.36520
_cell_angle_beta   60.21030
_cell_angle_gamma  90.70585
_cell_volume       118.85756
_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 0.88639 0.04576 0.22344 1.00000
  H1 H 0.41799 0.03662 0.65194 1.00000
  H2 H 0.86659 0.97740 0.83050 1.00000
  H3 H 0.16425 0.49459 0.65663 1.00000
  H4 H 0.24285 0.57934 0.03001 1.00000
  H5 H 0.29296 0.99107 0.26937 1.00000
  H6 H 0.76999 0.49373 0.07452 1.00000
  H7 H 0.73812 0.55042 0.55966 1.00000
  Rh1 Rh 0.50106 0.42325 0.48725 1.00000
  Rh2 Rh 0.00005 0.36506 0.49833 1.00000
  Rh3 Rh 0.51208 0.37518 0.00915 1.00000
  Rh4 Rh 0.13098 0.79017 0.72244 1.00000
  Rh5 Rh 0.47669 0.87741 0.98676 1.00000
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