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PmBePd2

Alexandria ALEX

Alex-ID: agm005776595 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PmBePd2
Alex-ID
agm005776595
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
143.79
ų
Cell a
3.9906
Å
Cell b
4.1553
Å
Cell c
8.9171
Å
α angle
103.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBePd2
Pm
2.00 · 25.0%
Be
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.7024
eV/atom
Corrected total energy
-43.3441
eV
Raw total energy
-43.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
3.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

PmBe2Pd3 PmPd

Computed at

2023-07-11 19:39:17.942339

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: agm005776595).

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 agm005776595
data_agm005776595
_cell_length_a     3.99062
_cell_length_b     4.15528
_cell_length_c     8.91708
_cell_angle_alpha  103.47350
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.79476
_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
  Pm1 Pm 0.00000 0.85538 0.71075 1.00000
  Pm2 Pm 0.00000 0.14462 0.28925 1.00000
  Be1 Be 0.50000 0.56827 0.13654 1.00000
  Be2 Be 0.50000 0.43173 0.86346 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.69902 0.39805 1.00000
  Pd4 Pd 0.50000 0.30098 0.60195 1.00000
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