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BeNbPt

Alexandria ALEX

Alex-ID: agm070176147 · Space group: P2_1/m (#11)

Basic Information

Formula
BeNbPt
Alex-ID
agm070176147
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.83
ų
Cell a
3.4898
Å
Cell b
6.4770
Å
Cell c
11.0534
Å
α angle
90.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbPt
Be
6.00 · 33.3%
Nb
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6062
eV/atom
Corrected total energy
-130.2154
eV
Raw total energy
-130.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

BeNbPt

Computed at

2024-07-20 11:41:13.839373

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: agm070176147).

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 agm070176147
data_agm070176147
_cell_length_a     3.48982
_cell_length_b     6.47700
_cell_length_c     11.05336
_cell_angle_alpha  90.67329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.82815
_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 0.75000 0.76487 0.07977 1.00000
  Be2 Be 0.25000 0.27752 0.25068 1.00000
  Be3 Be 0.25000 0.76039 0.41331 1.00000
  Be4 Be 0.25000 0.23513 0.92023 1.00000
  Be5 Be 0.75000 0.23961 0.58669 1.00000
  Be6 Be 0.75000 0.72248 0.74932 1.00000
  Nb1 Nb 0.25000 0.52891 0.61272 1.00000
  Nb2 Nb 0.75000 0.97738 0.29030 1.00000
  Nb3 Nb 0.25000 0.02262 0.70970 1.00000
  Nb4 Nb 0.25000 0.64299 0.92411 1.00000
  Nb5 Nb 0.75000 0.47109 0.38728 1.00000
  Nb6 Nb 0.75000 0.35701 0.07589 1.00000
  Pt1 Pt 0.75000 0.98406 0.90163 1.00000
  Pt2 Pt 0.75000 0.84884 0.54382 1.00000
  Pt3 Pt 0.25000 0.63571 0.20658 1.00000
  Pt4 Pt 0.25000 0.15116 0.45618 1.00000
  Pt5 Pt 0.75000 0.36429 0.79342 1.00000
  Pt6 Pt 0.25000 0.01594 0.09837 1.00000
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