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Y2Be2CdPt5

Alexandria ALEX

Alex-ID: agm005131372 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Be2CdPt5
Alex-ID
agm005131372
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
330.59
ų
Cell a
3.5509
Å
Cell b
9.6488
Å
Cell c
9.6488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Be2CdPt5
Y
4.00 · 20.0%
Be
4.00 · 20.0%
Cd
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.9049
eV/atom
Corrected total energy
-121.5820
eV
Raw total energy
-121.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
8.5205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

YPt2 Cd4Pt YCdPt YBe2Pt3

Computed at

2022-07-14 15:55:04.642136

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: agm005131372).

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 agm005131372
data_agm005131372
_cell_length_a     3.55090
_cell_length_b     9.64881
_cell_length_c     9.64881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.58764
_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
  Y1 Y 0.00000 0.67845 0.17845 1.00000
  Y2 Y 0.00000 0.32155 0.82155 1.00000
  Y3 Y 0.00000 0.17845 0.32155 1.00000
  Y4 Y 0.00000 0.82155 0.67845 1.00000
  Be1 Be 0.00000 0.11788 0.61788 1.00000
  Be2 Be 0.00000 0.88212 0.38212 1.00000
  Be3 Be 0.00000 0.61788 0.88212 1.00000
  Be4 Be 0.00000 0.38212 0.11788 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.22011 0.06832 1.00000
  Pt2 Pt 0.50000 0.77989 0.93168 1.00000
  Pt3 Pt 0.50000 0.06832 0.77989 1.00000
  Pt4 Pt 0.50000 0.72011 0.43168 1.00000
  Pt5 Pt 0.50000 0.93168 0.22011 1.00000
  Pt6 Pt 0.50000 0.27989 0.56832 1.00000
  Pt7 Pt 0.50000 0.56832 0.72011 1.00000
  Pt8 Pt 0.50000 0.43168 0.27989 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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