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BeTcPd

Alexandria ALEX

Alex-ID: agm002040596 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
BeTcPd
Alex-ID
agm002040596
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
116.59
ų
Cell a
2.7254
Å
Cell b
2.7254
Å
Cell c
18.1259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTcPd
Be
3.00 · 33.3%
Tc
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-58.0340
eV
Raw total energy
-58.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5230
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_2807_spg160

Decomposition

BeTc2 Be3Pd5 Tc

Computed at

2021-09-29 19:03:04

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: agm002040596).

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 agm002040596
data_agm002040596
_cell_length_a     2.72536
_cell_length_b     2.72536
_cell_length_c     18.12591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.59458
_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 0.30771 1.00000
  Be2 Be 0.33333 0.66667 0.97438 1.00000
  Be3 Be 0.66667 0.33333 0.64104 1.00000
  Tc1 Tc 0.00000 0.00000 0.08096 1.00000
  Tc2 Tc 0.33333 0.66667 0.74762 1.00000
  Tc3 Tc 0.66667 0.33333 0.41429 1.00000
  Pd1 Pd 0.00000 0.00000 0.87591 1.00000
  Pd2 Pd 0.33333 0.66667 0.54258 1.00000
  Pd3 Pd 0.66667 0.33333 0.20925 1.00000
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