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HfMoPdCl2

Alexandria ALEX

Alex-ID: agm001430786 · Space group: P4/mmm (#123)

Basic Information

Formula
HfMoPdCl2
Alex-ID
agm001430786
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.73
ų
Cell a
4.4837
Å
Cell b
5.5079
Å
Cell c
4.4837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMoPdCl2
Mo
1.00 · 20.0%
Hf
1.00 · 20.0%
Pd
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
1.7317
eV/atom
Formation energy
0.3235
eV/atom
Corrected total energy
-26.8674
eV
Raw total energy
-26.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4839
Total magnetisation
0.6439
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

HfMo8 HfMo2 HfPd3 HfCl4

Computed at

2016-08-27 10:57:43

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: agm001430786).

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 agm001430786
data_agm001430786
_cell_length_a     4.48374
_cell_length_b     5.50792
_cell_length_c     4.48374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.73097
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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