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BeAgP

Alexandria ALEX

Alex-ID: agm003045952 · Space group: Cmc2_1 (#36)

Basic Information

Formula
BeAgP
Alex-ID
agm003045952
Elements
3
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
98.25
ų
Cell a
9.1069
Å
Cell b
3.6995
Å
Cell c
3.6988
Å
α angle
59.50
°
β angle
101.56
°
γ angle
78.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAgP
Be
2.00 · 33.3%
Ag
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-24.3196
eV
Raw total energy
-24.3196
eV

Electronic Structure

Indirect band gap
0.6626
eV
Direct band gap
0.8877
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_359_spg186

Decomposition

Be3P2 Ag BeP2

Computed at

2015-05-06 01:00:47

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: agm003045952).

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 agm003045952
data_agm003045952
_cell_length_a     9.10690
_cell_length_b     3.69951
_cell_length_c     3.69883
_cell_angle_alpha  59.50352
_cell_angle_beta   101.55723
_cell_angle_gamma  78.45592
_cell_volume       98.24858
_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 0.66119 0.73527 0.26977 1.00000
  Be2 Be 0.16116 0.30940 0.86055 1.00000
  Ag1 Ag 0.94391 0.20830 0.33535 1.00000
  Ag2 Ag 0.44396 0.27056 0.36110 1.00000
  P1 P 0.15693 0.64567 0.18794 1.00000
  P2 P 0.65689 0.40753 0.93396 1.00000
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