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LiPm(BeH4)2

Alexandria ALEX

Alex-ID: agm094971142 · Space group: P1 (#1)

Basic Information

Formula
LiPm(BeH4)2
Alex-ID
agm094971142
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.19
ų
Cell a
4.5173
Å
Cell b
4.5273
Å
Cell c
7.7400
Å
α angle
83.94
°
β angle
112.46
°
γ angle
124.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm(BeH4)2
Li
1.00 · 8.3%
Pm
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.3606
eV/atom
Corrected total energy
-44.3615
eV
Raw total energy
-44.3615
eV

Electronic Structure

Indirect band gap
3.2233
eV
Direct band gap
3.3429
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_23_spg2

Decomposition

Li2BeH4 PmH3 BeH2

Computed at

2025-05-28 05:09:20

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: agm094971142).

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 agm094971142
data_agm094971142
_cell_length_a     4.51728
_cell_length_b     4.52734
_cell_length_c     7.73998
_cell_angle_alpha  83.94025
_cell_angle_beta   112.46431
_cell_angle_gamma  124.54768
_cell_volume       119.19410
_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
  Li1 Li 0.01587 0.17773 0.41076 1.00000
  Pm1 Pm 0.49413 0.93395 0.94616 1.00000
  Be1 Be 0.06527 0.19134 0.77078 1.00000
  Be2 Be 0.19414 0.78086 0.24597 1.00000
  H1 H 0.89240 0.87736 0.85710 1.00000
  H2 H 0.54212 0.09219 0.22201 1.00000
  H3 H 0.89188 0.38070 0.73859 1.00000
  H4 H 0.30018 0.68208 0.42683 1.00000
  H5 H 0.16232 0.07544 0.65198 1.00000
  H6 H 0.92702 0.88342 0.21114 1.00000
  H7 H 0.08087 0.51884 0.09342 1.00000
  H8 H 0.43380 0.40609 0.92526 1.00000
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