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PrEr2H7

Alexandria ALEX

Alex-ID: agm006208752 · Space group: Immm (#71)

Basic Information

Formula
PrEr2H7
Alex-ID
agm006208752
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.67
ų
Cell a
6.0732
Å
Cell b
6.5216
Å
Cell c
6.0689
Å
α angle
57.51
°
β angle
38.74
°
γ angle
57.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2H7
Pr
1.00 · 10.0%
Er
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.5616
eV/atom
Formation energy
-0.1739
eV/atom
Corrected total energy
-38.3271
eV
Raw total energy
-38.3271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
2.9174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

ErH3 ErH2 PrH2

Computed at

2024-02-01 11:41:02

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: agm006208752).

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 agm006208752
data_agm006208752
_cell_length_a     6.07318
_cell_length_b     6.52158
_cell_length_c     6.06893
_cell_angle_alpha  57.50911
_cell_angle_beta   38.73606
_cell_angle_gamma  57.53470
_cell_volume       123.66647
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83677 0.66206 0.83911 1.00000
  Er2 Er 0.16323 0.33794 0.16089 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.24722 0.75171 0.24935 1.00000
  H3 H 0.75367 0.32355 0.24736 1.00000
  H4 H 0.24633 0.67645 0.75264 1.00000
  H5 H 0.75368 0.67541 0.24737 1.00000
  H6 H 0.24632 0.32459 0.75263 1.00000
  H7 H 0.75278 0.24829 0.75065 1.00000
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