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YTm2Pd

Alexandria ALEX

Alex-ID: agm005691119 · Space group: Pnma (#62)

Basic Information

Formula
YTm2Pd
Alex-ID
agm005691119
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
428.85
ų
Cell a
6.4276
Å
Cell b
6.9899
Å
Cell c
9.5452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2Pd
Y
4.00 · 25.0%
Tm
8.00 · 50.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.4928
eV/atom
Corrected total energy
-90.2811
eV
Raw total energy
-90.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
19.6576
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

YTm3Pd2 Y15Tm Tm2Pd

Computed at

2023-07-13 17:57:48.390395

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: agm005691119).

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 agm005691119
data_agm005691119
_cell_length_a     6.42758
_cell_length_b     6.98986
_cell_length_c     9.54522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.84639
_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 0.62728 0.51839 0.25000 1.00000
  Y2 Y 0.87272 0.01839 0.25000 1.00000
  Y3 Y 0.37272 0.48161 0.75000 1.00000
  Y4 Y 0.12728 0.98161 0.75000 1.00000
  Tm1 Tm 0.17675 0.68044 0.05909 1.00000
  Tm2 Tm 0.32325 0.18044 0.44091 1.00000
  Tm3 Tm 0.82325 0.31956 0.55909 1.00000
  Tm4 Tm 0.67675 0.81956 0.94091 1.00000
  Tm5 Tm 0.82325 0.31956 0.94091 1.00000
  Tm6 Tm 0.67675 0.81956 0.55909 1.00000
  Tm7 Tm 0.17675 0.68044 0.44091 1.00000
  Tm8 Tm 0.32325 0.18044 0.05909 1.00000
  Pd1 Pd 0.06166 0.39131 0.25000 1.00000
  Pd2 Pd 0.43834 0.89131 0.25000 1.00000
  Pd3 Pd 0.93834 0.60869 0.75000 1.00000
  Pd4 Pd 0.56166 0.10869 0.75000 1.00000
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