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LiBe2P

Alexandria ALEX

Alex-ID: agm002091237 · Space group: P2_1/m (#11)

Basic Information

Formula
LiBe2P
Alex-ID
agm002091237
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
108.12
ų
Cell a
5.1464
Å
Cell b
3.6299
Å
Cell c
5.9595
Å
α angle
90.00
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe2P
Li
2.00 · 25.0%
Be
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-31.3007
eV
Raw total energy
-31.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7438
eV
DOS at Fermi level
0.9188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1000_spg11

Decomposition

LiBeP Be

Computed at

2021-11-10 20:38:46.906575

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: agm002091237).

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 agm002091237
data_agm002091237
_cell_length_a     5.14637
_cell_length_b     3.62987
_cell_length_c     5.95948
_cell_angle_alpha  90.00000
_cell_angle_beta   103.79465
_cell_angle_gamma  90.00000
_cell_volume       108.11596
_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 0.74680 0.25000 0.92283 1.00000
  Li2 Li 0.25320 0.75000 0.07717 1.00000
  Be1 Be 0.41863 0.25000 0.54081 1.00000
  Be2 Be 0.58137 0.75000 0.45919 1.00000
  Be3 Be 0.82052 0.25000 0.44775 1.00000
  Be4 Be 0.17948 0.75000 0.55225 1.00000
  P1 P 0.17164 0.25000 0.76536 1.00000
  P2 P 0.82836 0.75000 0.23464 1.00000
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