Navigation

HEAS Data Platform · Materials Science Database

AcLaGeRh

Alexandria ALEX

Alex-ID: agm005205116 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcLaGeRh
Alex-ID
agm005205116
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
246.35
ų
Cell a
4.8759
Å
Cell b
4.8759
Å
Cell c
10.3617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaGeRh
Ac
2.00 · 25.0%
La
2.00 · 25.0%
Ge
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2859
eV/atom
Formation energy
-0.5189
eV/atom
Corrected total energy
-46.1606
eV
Raw total energy
-46.1605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

Ac3Ge2Rh La3Ge2Rh AcRh

Computed at

2022-07-10 12:21:38.020848

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: agm005205116).

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 agm005205116
data_agm005205116
_cell_length_a     4.87595
_cell_length_b     4.87595
_cell_length_c     10.36166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.34711
_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
  Ac1 Ac 0.00000 0.50000 0.83919 1.00000
  Ac2 Ac 0.50000 0.00000 0.16081 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.86567 1.00000
  Ge2 Ge 0.00000 0.50000 0.13433 1.00000
  Rh1 Rh 0.00000 0.50000 0.36401 1.00000
  Rh2 Rh 0.50000 0.00000 0.63599 1.00000
Get direct link