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CaBe2Pt

Alexandria ALEX

Alex-ID: agm005776100 · Space group: Pmmn (#59)

Basic Information

Formula
CaBe2Pt
Alex-ID
agm005776100
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
133.49
ų
Cell a
3.8206
Å
Cell b
5.6097
Å
Cell c
6.2285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBe2Pt
Ca
2.00 · 25.0%
Be
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.5577
eV/atom
Corrected total energy
-35.5468
eV
Raw total energy
-35.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
4.6825
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_53_spg59

Decomposition

Ca2BePt2 Be5Pt Ca7Pt3

Computed at

2023-07-14 15:14:43.254805

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: agm005776100).

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 agm005776100
data_agm005776100
_cell_length_a     3.82056
_cell_length_b     5.60970
_cell_length_c     6.22855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.49147
_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
  Ca1 Ca 0.50000 0.90417 0.00000 1.00000
  Ca2 Ca 0.00000 0.09583 0.50000 1.00000
  Be1 Be 0.00000 0.57936 0.69675 1.00000
  Be2 Be 0.50000 0.42064 0.80325 1.00000
  Be3 Be 0.00000 0.57936 0.30325 1.00000
  Be4 Be 0.50000 0.42064 0.19675 1.00000
  Pt1 Pt 0.50000 0.65832 0.50000 1.00000
  Pt2 Pt 0.00000 0.34168 0.00000 1.00000
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