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PmBeH5

Alexandria ALEX

Alex-ID: agm098335708 · Space group: R3m (#160)

Basic Information

Formula
PmBeH5
Alex-ID
agm098335708
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.99
ų
Cell a
4.2181
Å
Cell b
4.3218
Å
Cell c
8.4338
Å
α angle
60.78
°
β angle
59.99
°
γ angle
60.80
°

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
0.0367
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-55.1580
eV
Raw total energy
-55.1580
eV

Electronic Structure

Indirect band gap
2.1294
eV
Direct band gap
2.1856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_422_spg15

Decomposition

PmH3 BeH2

Computed at

2025-04-28 16:58:22

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: agm098335708).

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 agm098335708
data_agm098335708
_cell_length_a     4.21805
_cell_length_b     4.32177
_cell_length_c     8.43382
_cell_angle_alpha  60.78347
_cell_angle_beta   59.99143
_cell_angle_gamma  60.80494
_cell_volume       109.99282
_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 0.45243 0.50537 0.79654 1.00000
  Pm2 Pm 0.44893 0.50539 0.29655 1.00000
  Be1 Be 0.96046 0.97372 0.05197 1.00000
  Be2 Be 0.96173 0.97361 0.55197 1.00000
  H1 H 0.73196 0.66378 0.43713 1.00000
  H2 H 0.55925 0.09299 0.62335 1.00000
  H3 H 0.09259 0.57729 0.11818 1.00000
  H4 H 0.72984 0.66395 0.93712 1.00000
  H5 H 0.55801 0.09376 0.12218 1.00000
  H6 H 0.10238 0.09333 0.85063 1.00000
  H7 H 0.10351 0.09320 0.35062 1.00000
  H8 H 0.09387 0.57714 0.61820 1.00000
  H9 H 0.10400 0.09352 0.62219 1.00000
  H10 H 0.10103 0.09295 0.12338 1.00000
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