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Pm8HfH4

Alexandria ALEX

Alex-ID: agm097579488 · Space group: Pm (#6)

Basic Information

Formula
Pm8HfH4
Alex-ID
agm097579488
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
303.48
ų
Cell a
3.5745
Å
Cell b
9.8737
Å
Cell c
9.9312
Å
α angle
120.02
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HfH4
Pm
8.00 · 61.5%
Hf
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-63.4730
eV
Raw total energy
-63.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
11.7357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Pm Hf PmH2

Computed at

2025-06-15 23:35:02

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: agm097579488).

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 agm097579488
data_agm097579488
_cell_length_a     3.57453
_cell_length_b     9.87367
_cell_length_c     9.93121
_cell_angle_alpha  120.02319
_cell_angle_beta   90.00901
_cell_angle_gamma  89.99577
_cell_volume       303.47941
_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
  Pm1 Pm 0.92324 0.29544 0.33136 1.00000
  Pm2 Pm 0.42312 0.97565 0.67411 1.00000
  Pm3 Pm 0.42301 0.61773 0.34716 1.00000
  Pm4 Pm 0.42297 0.64494 0.00285 1.00000
  Pm5 Pm 0.92302 0.28820 0.98667 1.00000
  Pm6 Pm 0.42314 0.30232 0.65466 1.00000
  Pm7 Pm 0.92323 0.94952 0.32633 1.00000
  Pm8 Pm 0.92291 0.67232 0.70863 1.00000
  Hf1 Hf 0.42309 0.98778 0.02225 1.00000
  H1 H 0.92308 0.10603 0.07494 1.00000
  H2 H 0.92315 0.11328 0.61575 1.00000
  H3 H 0.92293 0.48999 0.81531 1.00000
  H4 H 0.92311 0.55680 0.43997 1.00000
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