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PmBeH5

Alexandria ALEX

Alex-ID: agm005755839 · Space group: Immm (#71)

Basic Information

Formula
PmBeH5
Alex-ID
agm005755839
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.79
ų
Cell a
4.6158
Å
Cell b
4.3509
Å
Cell c
6.7397
Å
α angle
80.24
°
β angle
69.97
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBeH5
Pm
2.00 · 14.3%
Be
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3780
eV/atom
Corrected total energy
-54.6434
eV
Raw total energy
-54.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
0.5753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

PmH3 BeH2

Computed at

2023-07-10 00:44:13.035746

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: agm005755839).

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 agm005755839
data_agm005755839
_cell_length_a     4.61578
_cell_length_b     4.35095
_cell_length_c     6.73973
_cell_angle_alpha  80.23837
_cell_angle_beta   69.97496
_cell_angle_gamma  57.96526
_cell_volume       107.79378
_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 0.25002 0.25000 0.25000 1.00000
  Pm2 Pm 0.74998 0.75000 0.75000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  H1 H 0.83633 0.75736 0.08089 1.00000
  H2 H 0.66308 0.74301 0.41895 1.00000
  H3 H 0.82541 0.25736 0.58089 1.00000
  H4 H 0.74997 0.25000 0.25000 1.00000
  H5 H 0.32503 0.75699 0.08105 1.00000
  H6 H 0.67497 0.24301 0.91895 1.00000
  H7 H 0.25003 0.75000 0.75000 1.00000
  H8 H 0.17459 0.74264 0.41911 1.00000
  H9 H 0.33692 0.25699 0.58105 1.00000
  H10 H 0.16367 0.24264 0.91911 1.00000
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