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BaGe2PdRh

Alexandria ALEX

Alex-ID: agm005016969 · Space group: I-4m2 (#119)

Basic Information

Formula
BaGe2PdRh
Alex-ID
agm005016969
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
110.87
ų
Cell a
4.3231
Å
Cell b
4.3231
Å
Cell c
6.6737
Å
α angle
108.90
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe2PdRh
Ba
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.6631
eV/atom
Corrected total energy
-27.0174
eV
Raw total energy
-27.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ba(GePd)2 Ba(GeRh)2

Computed at

2022-07-04 06:59:42.498076

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: agm005016969).

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 agm005016969
data_agm005016969
_cell_length_a     4.32311
_cell_length_b     4.32311
_cell_length_c     6.67365
_cell_angle_alpha  108.89859
_cell_angle_beta   108.89859
_cell_angle_gamma  90.00000
_cell_volume       110.87190
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.64471 0.64471 0.28942 1.00000
  Ge2 Ge 0.35529 0.35529 0.71058 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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