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BaCe(GeRh)4

Alexandria ALEX

Alex-ID: agm022017568 · Space group: P4/mmm (#123)

Basic Information

Formula
BaCe(GeRh)4
Alex-ID
agm022017568
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.28
ų
Cell a
4.2208
Å
Cell b
4.2208
Å
Cell c
11.1296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(GeRh)4
Ba
1.00 · 10.0%
Ce
1.00 · 10.0%
Ge
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.7803
eV/atom
Corrected total energy
-63.5346
eV
Raw total energy
-63.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.7728
Total magnetisation
1.0368
μB

Additional Information

Prototype ID

ABC4D4_26_spg123

Decomposition

Ba(GeRh)2 Ce(GeRh)2

Computed at

2025-03-01 03:37:15

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: agm022017568).

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 agm022017568
data_agm022017568
_cell_length_a     4.22084
_cell_length_b     4.22084
_cell_length_c     11.12959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.27925
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.15030 1.00000
  Ge2 Ge 0.50000 0.50000 0.61737 1.00000
  Ge3 Ge 0.50000 0.50000 0.38263 1.00000
  Ge4 Ge 0.00000 0.00000 0.84970 1.00000
  Rh1 Rh 0.50000 0.00000 0.26857 1.00000
  Rh2 Rh 0.00000 0.50000 0.73143 1.00000
  Rh3 Rh 0.00000 0.50000 0.26857 1.00000
  Rh4 Rh 0.50000 0.00000 0.73143 1.00000
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