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Y4TcPd

Alexandria ALEX

Alex-ID: agm005804102 · Space group: C2/c (#15)

Basic Information

Formula
Y4TcPd
Alex-ID
agm005804102
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.17
ų
Cell a
6.4409
Å
Cell b
7.9249
Å
Cell c
7.9514
Å
α angle
110.49
°
β angle
108.64
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TcPd
Y
8.00 · 66.7%
Tc
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.3554
eV/atom
Corrected total energy
-87.0867
eV
Raw total energy
-87.0867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.4405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Y3Tc YPd

Computed at

2023-07-31 15:33:48.189368

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: agm005804102).

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 agm005804102
data_agm005804102
_cell_length_a     6.44085
_cell_length_b     7.92493
_cell_length_c     7.95140
_cell_angle_alpha  110.48766
_cell_angle_beta   108.64327
_cell_angle_gamma  108.54355
_cell_volume       315.16663
_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 0.77767 0.63841 0.76675 1.00000
  Y2 Y 0.09675 0.94833 0.29771 1.00000
  Y3 Y 0.72246 0.23269 0.36088 1.00000
  Y4 Y 0.40240 0.70102 0.04997 1.00000
  Y5 Y 0.59760 0.29898 0.95003 1.00000
  Y6 Y 0.27754 0.76731 0.63912 1.00000
  Y7 Y 0.90325 0.05167 0.70229 1.00000
  Y8 Y 0.22233 0.36159 0.23325 1.00000
  Tc1 Tc 0.24998 0.00226 0.99787 1.00000
  Tc2 Tc 0.75002 0.99774 0.00213 1.00000
  Pd1 Pd 0.74987 0.63580 0.36511 1.00000
  Pd2 Pd 0.25013 0.36420 0.63489 1.00000
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