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Y(Tm2Pd)2

Alexandria ALEX

Alex-ID: agm005891097 · Space group: P2_1/m (#11)

Basic Information

Formula
Y(Tm2Pd)2
Alex-ID
agm005891097
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
362.49
ų
Cell a
6.3003
Å
Cell b
7.7971
Å
Cell c
7.9803
Å
α angle
112.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Tm2Pd)2
Y
2.00 · 14.3%
Tm
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.4681
eV/atom
Corrected total energy
-76.0223
eV
Raw total energy
-76.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
17.3788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

YTm3Pd2 Y15Tm Tm2Pd

Computed at

2023-10-16 12:39:58

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: agm005891097).

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 agm005891097
data_agm005891097
_cell_length_a     6.30032
_cell_length_b     7.79707
_cell_length_c     7.98033
_cell_angle_alpha  112.38469
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.48625
_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 0.25000 0.84626 0.97912 1.00000
  Y2 Y 0.75000 0.15374 0.02088 1.00000
  Tm1 Tm 0.50296 0.40750 0.76913 1.00000
  Tm2 Tm 0.25000 0.24921 0.34807 1.00000
  Tm3 Tm 0.75000 0.75079 0.65193 1.00000
  Tm4 Tm 0.99704 0.40750 0.76913 1.00000
  Tm5 Tm 0.75000 0.02024 0.39262 1.00000
  Tm6 Tm 0.00296 0.59250 0.23087 1.00000
  Tm7 Tm 0.49704 0.59250 0.23087 1.00000
  Tm8 Tm 0.25000 0.97976 0.60738 1.00000
  Pd1 Pd 0.25000 0.24559 0.99112 1.00000
  Pd2 Pd 0.75000 0.75441 0.00888 1.00000
  Pd3 Pd 0.75000 0.38160 0.42172 1.00000
  Pd4 Pd 0.25000 0.61840 0.57828 1.00000
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