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HfGe2Pd

Alexandria ALEX

Alex-ID: agm002152091 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
HfGe2Pd
Alex-ID
agm002152091
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
821.28
ų
Cell a
8.0648
Å
Cell b
9.5887
Å
Cell c
10.6203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGe2Pd
Ge
24.00 · 50.0%
Hf
12.00 · 25.0%
Pd
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.5315
eV/atom
Corrected total energy
-318.0815
eV
Raw total energy
-318.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
22.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_205_spg55

Decomposition

HfGePd Ge

Computed at

2018-05-19 02:25:32

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: agm002152091).

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 agm002152091
data_agm002152091
_cell_length_a     8.06480
_cell_length_b     9.58873
_cell_length_c     10.62035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       821.28353
_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
  Ge1 Ge 0.34621 0.33899 0.31694 1.00000
  Ge2 Ge 0.34621 0.16101 0.81694 1.00000
  Ge3 Ge 0.50000 0.53914 0.10990 1.00000
  Ge4 Ge 0.00000 0.54060 0.11322 1.00000
  Ge5 Ge 0.50000 0.64085 0.40956 1.00000
  Ge6 Ge 1.00000 0.13384 0.10189 1.00000
  Ge7 Ge 0.34621 0.83899 0.18306 1.00000
  Ge8 Ge 0.65379 0.83899 0.18306 1.00000
  Ge9 Ge 0.50000 0.96086 0.60990 1.00000
  Ge10 Ge 0.50000 0.03914 0.39010 1.00000
  Ge11 Ge 0.50000 0.35915 0.59044 1.00000
  Ge12 Ge 1.00000 0.45940 0.88678 1.00000
  Ge13 Ge 1.00000 0.36616 0.60189 1.00000
  Ge14 Ge 1.00000 0.04060 0.38678 1.00000
  Ge15 Ge 1.00000 0.63384 0.39811 1.00000
  Ge16 Ge 0.50000 0.85915 0.90956 1.00000
  Ge17 Ge 0.00000 0.95940 0.61322 1.00000
  Ge18 Ge 0.65379 0.66101 0.68306 1.00000
  Ge19 Ge 1.00000 0.86616 0.89811 1.00000
  Ge20 Ge 0.50000 0.14085 0.09044 1.00000
  Ge21 Ge 0.65379 0.16101 0.81694 1.00000
  Ge22 Ge 0.50000 0.46086 0.89010 1.00000
  Ge23 Ge 0.65379 0.33899 0.31694 1.00000
  Ge24 Ge 0.34621 0.66101 0.68306 1.00000
  Hf1 Hf 0.75510 0.83097 0.45189 1.00000
  Hf2 Hf 0.24490 0.33097 0.04811 1.00000
  Hf3 Hf 0.75510 0.33097 0.04811 1.00000
  Hf4 Hf 0.75510 0.66903 0.95189 1.00000
  Hf5 Hf 0.75510 0.16903 0.54811 1.00000
  Hf6 Hf 0.24490 0.66903 0.95189 1.00000
  Hf7 Hf 0.24490 0.16903 0.54811 1.00000
  Hf8 Hf 1.00000 0.66605 0.68116 1.00000
  Hf9 Hf 1.00000 0.83395 0.18116 1.00000
  Hf10 Hf 0.24490 0.83097 0.45189 1.00000
  Hf11 Hf 1.00000 0.33395 0.31884 1.00000
  Hf12 Hf 1.00000 0.16604 0.81884 1.00000
  Pd1 Pd 0.25337 0.09372 0.25599 1.00000
  Pd2 Pd 0.74663 0.09372 0.25599 1.00000
  Pd3 Pd 0.75134 0.50000 0.50000 1.00000
  Pd4 Pd 0.75134 1.00000 0.00000 1.00000
  Pd5 Pd 0.25337 0.59372 0.24401 1.00000
  Pd6 Pd 0.74663 0.40628 0.75599 1.00000
  Pd7 Pd 0.25337 0.90628 0.74401 1.00000
  Pd8 Pd 0.24866 0.00000 1.00000 1.00000
  Pd9 Pd 0.24866 0.50000 0.50000 1.00000
  Pd10 Pd 0.25337 0.40628 0.75599 1.00000
  Pd11 Pd 0.74663 0.59372 0.24401 1.00000
  Pd12 Pd 0.74663 0.90628 0.74401 1.00000
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