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ErHf2Pd7

Alexandria ALEX

Alex-ID: agm005872064 · Space group: Fmmm (#69)

Basic Information

Formula
ErHf2Pd7
Alex-ID
agm005872064
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
189.03
ų
Cell a
4.8316
Å
Cell b
4.8316
Å
Cell c
9.3357
Å
α angle
109.64
°
β angle
109.64
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHf2Pd7
Er
1.00 · 10.0%
Hf
2.00 · 20.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-0.6228
eV/atom
Corrected total energy
-67.0471
eV
Raw total energy
-67.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_317_spg69

Decomposition

Er3Pd4 Hf3Pd5 HfPd3

Computed at

2023-07-26 14:47:57.336750

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: agm005872064).

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 agm005872064
data_agm005872064
_cell_length_a     4.83165
_cell_length_b     4.83165
_cell_length_c     9.33566
_cell_angle_alpha  109.63957
_cell_angle_beta   109.63956
_cell_angle_gamma  72.61289
_cell_volume       189.02869
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.66916 0.66916 0.33831 1.00000
  Hf2 Hf 0.33084 0.33084 0.66169 1.00000
  Pd1 Pd 0.08845 0.58845 0.17690 1.00000
  Pd2 Pd 0.41155 0.91155 0.82310 1.00000
  Pd3 Pd 0.58845 0.08845 0.17690 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.75000 0.25000 0.50000 1.00000
  Pd6 Pd 0.91155 0.41155 0.82310 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
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