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Pr4TmH8

Alexandria ALEX

Alex-ID: agm098004029 · Space group: P1 (#1)

Basic Information

Formula
Pr4TmH8
Alex-ID
agm098004029
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.56
ų
Cell a
5.9629
Å
Cell b
6.3270
Å
Cell c
6.3366
Å
α angle
112.68
°
β angle
89.94
°
γ angle
90.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TmH8
Pr
4.00 · 30.8%
Tm
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
-0.4172
eV/atom
Corrected total energy
-54.9486
eV
Raw total energy
-54.9486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_625_spg22

Decomposition

TmH2 Pr PrH2

Computed at

2025-06-16 01:37:23

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: agm098004029).

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 agm098004029
data_agm098004029
_cell_length_a     5.96286
_cell_length_b     6.32698
_cell_length_c     6.33656
_cell_angle_alpha  112.67580
_cell_angle_beta   89.94323
_cell_angle_gamma  90.80083
_cell_volume       220.55564
_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 0.13278 0.95409 0.97046 1.00000
  Pr2 Pr 0.61726 0.91554 0.53038 1.00000
  Pr3 Pr 0.14247 0.34318 0.58166 1.00000
  Pr4 Pr 0.62190 0.58616 0.87838 1.00000
  Tm1 Tm 0.62579 0.22888 0.17530 1.00000
  H1 H 0.40780 0.19828 0.84481 1.00000
  H2 H 0.88591 0.07183 0.30586 1.00000
  H3 H 0.66555 0.57565 0.22768 1.00000
  H4 H 0.75316 0.94025 0.88538 1.00000
  H5 H 0.27912 0.29027 0.23170 1.00000
  H6 H 0.54459 0.28377 0.52576 1.00000
  H7 H 0.35645 0.69887 0.67359 1.00000
  H8 H 0.46722 0.91324 0.16905 1.00000
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