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Gd3P4Pd7

Alexandria ALEX

Alex-ID: agm003215751 · Space group: C2/m (#12)

Basic Information

Formula
Gd3P4Pd7
Alex-ID
agm003215751
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.30
ų
Cell a
4.0197
Å
Cell b
8.2566
Å
Cell c
7.9926
Å
α angle
71.23
°
β angle
75.48
°
γ angle
75.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3P4Pd7
Gd
3.00 · 21.4%
P
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9849
eV/atom
Corrected total energy
-114.0209
eV
Raw total energy
-114.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.7952
Total magnetisation
20.9105
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Gd3P4Pd7

Computed at

2021-12-05 20:41:39.825674

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: agm003215751).

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 agm003215751
data_agm003215751
_cell_length_a     4.01969
_cell_length_b     8.25657
_cell_length_c     7.99263
_cell_angle_alpha  71.23034
_cell_angle_beta   75.47869
_cell_angle_gamma  75.94492
_cell_volume       239.29967
_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
  Gd1 Gd 0.31958 0.67810 0.68316 1.00000
  Gd2 Gd 0.68039 0.32192 0.31686 1.00000
  Gd3 Gd 0.00001 0.99999 0.00000 1.00000
  P1 P 0.66001 0.74490 0.93566 1.00000
  P2 P 0.33998 0.25516 0.06434 1.00000
  P3 P 0.89392 0.81993 0.39186 1.00000
  P4 P 0.10608 0.18006 0.60814 1.00000
  Pd1 Pd 0.30600 0.02898 0.35900 1.00000
  Pd2 Pd 0.49043 0.28353 0.73629 1.00000
  Pd3 Pd 0.83270 0.42045 0.91429 1.00000
  Pd4 Pd 0.69397 0.97104 0.64091 1.00000
  Pd5 Pd 0.16733 0.57952 0.08572 1.00000
  Pd6 Pd 0.99999 0.50000 0.50003 1.00000
  Pd7 Pd 0.50959 0.71642 0.26375 1.00000
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