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Tm2HfPd3

Alexandria ALEX

Alex-ID: agm014447149 · Space group: C2/m (#12)

Basic Information

Formula
Tm2HfPd3
Alex-ID
agm014447149
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.24
ų
Cell a
7.1112
Å
Cell b
7.1112
Å
Cell c
11.2865
Å
α angle
66.32
°
β angle
113.68
°
γ angle
151.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HfPd3
Tm
4.00 · 33.3%
Hf
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8498
eV/atom
Corrected total energy
-79.1474
eV
Raw total energy
-79.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0955
eV
DOS at Fermi level
7.1167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1212_spg12

Decomposition

HfPd TmPd

Computed at

2025-04-15 07:44:08

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: agm014447149).

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 agm014447149
data_agm014447149
_cell_length_a     7.11122
_cell_length_b     7.11122
_cell_length_c     11.28647
_cell_angle_alpha  66.31652
_cell_angle_beta   113.68348
_cell_angle_gamma  151.70483
_cell_volume       246.23944
_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 0.03859 0.96141 0.17935 1.00000
  Tm2 Tm 0.96141 0.03859 0.82065 1.00000
  Tm3 Tm 0.29654 0.70346 0.16040 1.00000
  Tm4 Tm 0.70346 0.29654 0.83960 1.00000
  Hf1 Hf 0.62983 0.37017 0.49159 1.00000
  Hf2 Hf 0.37017 0.62983 0.50841 1.00000
  Pd1 Pd 0.94984 0.05016 0.36534 1.00000
  Pd2 Pd 0.05016 0.94984 0.63466 1.00000
  Pd3 Pd 0.38582 0.61418 0.97200 1.00000
  Pd4 Pd 0.61418 0.38582 0.02800 1.00000
  Pd5 Pd 0.27282 0.72718 0.67522 1.00000
  Pd6 Pd 0.72718 0.27282 0.32478 1.00000
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