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Be3AgPt4

Alexandria ALEX

Alex-ID: agm090519195 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be3AgPt4
Alex-ID
agm090519195
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.77
ų
Cell a
2.8217
Å
Cell b
2.8217
Å
Cell c
12.9080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3AgPt4
Be
3.00 · 37.5%
Ag
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.5973
eV/atom
Corrected total energy
-43.1603
eV
Raw total energy
-43.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Be5Pt6 Be3Pt5 Ag

Computed at

2025-03-14 10:15:12

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: agm090519195).

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 agm090519195
data_agm090519195
_cell_length_a     2.82168
_cell_length_b     2.82168
_cell_length_c     12.90804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.77207
_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 0.50000 0.50000 0.26944 1.00000
  Be2 Be 0.50000 0.50000 0.73056 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.16843 1.00000
  Pt2 Pt 0.00000 0.00000 0.83157 1.00000
  Pt3 Pt 0.00000 0.00000 0.38970 1.00000
  Pt4 Pt 0.00000 0.00000 0.61030 1.00000
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