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Pm2Zr5H2

Alexandria ALEX

Alex-ID: agm007108151 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Zr5H2
Alex-ID
agm007108151
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.61
ų
Cell a
5.8666
Å
Cell b
5.8666
Å
Cell c
7.6572
Å
α angle
81.34
°
β angle
98.66
°
γ angle
135.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zr5H2
Pm
2.00 · 22.2%
Zr
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.0566
eV/atom
Corrected total energy
-59.2310
eV
Raw total energy
-59.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
9.0536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_594_spg12

Decomposition

Pm Zr PmH2

Computed at

2025-05-26 20:30:32

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: agm007108151).

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 agm007108151
data_agm007108151
_cell_length_a     5.86664
_cell_length_b     5.86664
_cell_length_c     7.65721
_cell_angle_alpha  81.34007
_cell_angle_beta   98.65993
_cell_angle_gamma  135.38981
_cell_volume       182.61246
_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 0.43789 0.56211 0.28848 1.00000
  Pm2 Pm 0.56211 0.43789 0.71152 1.00000
  Zr1 Zr 0.28522 0.71478 0.86057 1.00000
  Zr2 Zr 0.71478 0.28522 0.13943 1.00000
  Zr3 Zr 0.16292 0.83708 0.41456 1.00000
  Zr4 Zr 0.83708 0.16292 0.58544 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20544 0.79456 0.13631 1.00000
  H2 H 0.79456 0.20544 0.86369 1.00000
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