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BeMo2Pd

Alexandria ALEX

Alex-ID: agm002801966 · Space group: I-42d (#122)

Basic Information

Formula
BeMo2Pd
Alex-ID
agm002801966
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.80
ų
Cell a
3.5655
Å
Cell b
3.5655
Å
Cell c
9.9068
Å
α angle
79.63
°
β angle
79.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeMo2Pd
Be
2.00 · 25.0%
Mo
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7484
eV/atom
Formation energy
0.4523
eV/atom
Corrected total energy
-57.5439
eV
Raw total energy
-57.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
5.0950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mo BePd

Computed at

2017-01-02 10:21:13

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: agm002801966).

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 agm002801966
data_agm002801966
_cell_length_a     3.56549
_cell_length_b     3.56549
_cell_length_c     9.90677
_cell_angle_alpha  79.63302
_cell_angle_beta   79.63302
_cell_angle_gamma  90.00000
_cell_volume       121.79558
_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 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.60934 0.12500 0.25000 1.00000
  Mo2 Mo 0.14066 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.39066 0.75000 1.00000
  Mo4 Mo 0.87500 0.85934 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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