Navigation

HEAS Data Platform · Materials Science Database

Tm3NiPd2

Alexandria ALEX

Alex-ID: agm034717232 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3NiPd2
Alex-ID
agm034717232
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.36
ų
Cell a
7.6287
Å
Cell b
7.6287
Å
Cell c
3.4414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3NiPd2
Tm
3.00 · 50.0%
Ni
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.7779
eV/atom
Corrected total energy
-34.2514
eV
Raw total energy
-34.2514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

TmNi TmPd

Computed at

2025-04-13 16:58:46

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: agm034717232).

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 agm034717232
data_agm034717232
_cell_length_a     7.62875
_cell_length_b     7.62875
_cell_length_c     3.44145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06157
_cell_volume       120.36243
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66165 0.33835 0.50000 1.00000
  Tm3 Tm 0.33835 0.66165 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.16838 0.83162 0.00000 1.00000
  Pd2 Pd 0.83162 0.16838 0.00000 1.00000
Get direct link