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PrHo2Ge2Pd7

Alexandria ALEX

Alex-ID: agm004590481 · Space group: C2/m (#12)

Basic Information

Formula
PrHo2Ge2Pd7
Alex-ID
agm004590481
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.56
ų
Cell a
4.0916
Å
Cell b
4.0916
Å
Cell c
13.9649
Å
α angle
83.25
°
β angle
83.25
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2Ge2Pd7
Pr
1.00 · 8.3%
Ho
2.00 · 16.7%
Ge
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.7568
eV/atom
Corrected total energy
-68.6077
eV
Raw total energy
-68.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

PrHoGe2Pd5 HoGePd2 HoPd3 PrGePd

Computed at

2022-06-25 12:13:51.215113

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: agm004590481).

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 agm004590481
data_agm004590481
_cell_length_a     4.09160
_cell_length_b     4.09160
_cell_length_c     13.96485
_cell_angle_alpha  83.25019
_cell_angle_beta   83.25019
_cell_angle_gamma  89.44875
_cell_volume       230.55695
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.86651 0.86651 0.35243 1.00000
  Ho2 Ho 0.13349 0.13349 0.64757 1.00000
  Ge1 Ge 0.60438 0.60438 0.73479 1.00000
  Ge2 Ge 0.39562 0.39562 0.26521 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.32247 0.32247 0.44438 1.00000
  Pd3 Pd 0.67753 0.67753 0.55562 1.00000
  Pd4 Pd 0.93588 0.43534 0.16265 1.00000
  Pd5 Pd 0.43534 0.93588 0.16265 1.00000
  Pd6 Pd 0.56466 0.06412 0.83735 1.00000
  Pd7 Pd 0.06412 0.56466 0.83735 1.00000
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