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BeZn2(PH)2

Alexandria ALEX

Alex-ID: agm004545752 · Space group: P-1 (#2)

Basic Information

Formula
BeZn2(PH)2
Alex-ID
agm004545752
Elements
4
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.89
ų
Cell a
3.1761
Å
Cell b
5.7127
Å
Cell c
5.5502
Å
α angle
66.81
°
β angle
73.97
°
γ angle
100.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZn2(PH)2
Be
1.00 · 14.3%
Zn
2.00 · 28.6%
P
2.00 · 28.6%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3882
eV/atom
Formation energy
0.2047
eV/atom
Corrected total energy
-22.1488
eV
Raw total energy
-22.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1894
eV
DOS at Fermi level
1.4313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_241_spg2

Decomposition

BeP2 BePH3 Zn3P2 BeH2

Computed at

2022-06-22 03:38:39.399330

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: agm004545752).

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 agm004545752
data_agm004545752
_cell_length_a     3.17610
_cell_length_b     5.71270
_cell_length_c     5.55024
_cell_angle_alpha  66.81201
_cell_angle_beta   73.96588
_cell_angle_gamma  100.68040
_cell_volume       83.89400
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.93686 0.49325 0.75891 1.00000
  Zn2 Zn 0.06314 0.50675 0.24109 1.00000
  P1 P 0.27099 0.13023 0.53392 1.00000
  P2 P 0.72901 0.86977 0.46608 1.00000
  H1 H 0.57133 0.17468 0.97877 1.00000
  H2 H 0.42867 0.82532 0.02123 1.00000
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