Navigation

HEAS Data Platform · Materials Science Database

Pr6ErH8

Alexandria ALEX

Alex-ID: agm072977972 · Space group: R-3 (#148)

Basic Information

Formula
Pr6ErH8
Alex-ID
agm072977972
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
287.35
ų
Cell a
6.7179
Å
Cell b
6.7179
Å
Cell c
6.7179
Å
α angle
100.04
°
β angle
100.04
°
γ angle
100.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6ErH8
Pr
6.00 · 40.0%
Er
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.4539
eV/atom
Corrected total energy
-65.9936
eV
Raw total energy
-65.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0933
Total magnetisation
2.6774
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

ErH2 Pr PrH2

Computed at

2024-10-06 10:22:33.272131

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: agm072977972).

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 agm072977972
data_agm072977972
_cell_length_a     6.71793
_cell_length_b     6.71793
_cell_length_c     6.71793
_cell_angle_alpha  100.03796
_cell_angle_beta   100.03796
_cell_angle_gamma  100.03796
_cell_volume       287.34871
_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
  Pr1 Pr 0.43539 0.85752 0.71091 1.00000
  Pr2 Pr 0.85752 0.71091 0.43539 1.00000
  Pr3 Pr 0.71091 0.43539 0.85752 1.00000
  Pr4 Pr 0.56461 0.14248 0.28909 1.00000
  Pr5 Pr 0.14248 0.28909 0.56461 1.00000
  Pr6 Pr 0.28909 0.56461 0.14248 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75917 0.75917 0.75917 1.00000
  H2 H 0.24083 0.24083 0.24083 1.00000
  H3 H 0.81931 0.39361 0.53560 1.00000
  H4 H 0.39361 0.53560 0.81931 1.00000
  H5 H 0.53560 0.81931 0.39361 1.00000
  H6 H 0.18069 0.60639 0.46440 1.00000
  H7 H 0.60639 0.46440 0.18069 1.00000
  H8 H 0.46440 0.18069 0.60639 1.00000
Get direct link