Navigation

HEAS Data Platform · Materials Science Database

Ac5Ge2RhO

Alexandria ALEX

Alex-ID: agm005149190 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5Ge2RhO
Alex-ID
agm005149190
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
554.96
ų
Cell a
4.5401
Å
Cell b
9.4462
Å
Cell c
13.3308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ge2RhO
Ac
10.00 · 55.6%
Ge
4.00 · 22.2%
Rh
2.00 · 11.1%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.1705
eV/atom
Corrected total energy
-105.2430
eV
Raw total energy
-103.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.7312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac8Rh5 Ac2Rh Ac4Ge3 Ac2O3

Computed at

2023-01-17 20:33:46.909508

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: agm005149190).

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 agm005149190
data_agm005149190
_cell_length_a     4.54010
_cell_length_b     9.44617
_cell_length_c     13.33084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.90511
_cell_volume       554.96018
_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 0.33727 0.67454 0.01458 1.00000
  Ac2 Ac 0.67422 0.34844 0.88873 1.00000
  Ac3 Ac 0.48314 0.96629 0.75183 1.00000
  Ac4 Ac 0.28206 0.56411 0.68976 1.00000
  Ac5 Ac 0.98185 0.96370 0.48800 1.00000
  Ac6 Ac 0.66273 0.32546 0.51458 1.00000
  Ac7 Ac 0.32578 0.65156 0.38873 1.00000
  Ac8 Ac 0.51686 0.03371 0.25183 1.00000
  Ac9 Ac 0.71794 0.43589 0.18976 1.00000
  Ac10 Ac 0.01815 0.03630 0.98800 1.00000
  Ge1 Ge 0.86443 0.72886 0.84211 1.00000
  Ge2 Ge 0.10298 0.20597 0.68586 1.00000
  Ge3 Ge 0.13557 0.27114 0.34211 1.00000
  Ge4 Ge 0.89702 0.79403 0.18586 1.00000
  Rh1 Rh 0.82013 0.64027 0.54661 1.00000
  Rh2 Rh 0.17987 0.35973 0.04661 1.00000
  O1 O 0.53608 0.07216 0.91648 1.00000
  O2 O 0.46392 0.92784 0.41648 1.00000
Get direct link