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Ac2Ce6Rh

Alexandria ALEX

Alex-ID: agm097399549 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2Ce6Rh
Alex-ID
agm097399549
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.58
ų
Cell a
5.3306
Å
Cell b
5.3306
Å
Cell c
10.2611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ce6Rh
Ac
2.00 · 22.2%
Ce
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-50.9696
eV
Raw total energy
-50.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1183
Total magnetisation
4.5309
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ac2Rh Ce

Computed at

2025-04-07 05:47:32

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: agm097399549).

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 agm097399549
data_agm097399549
_cell_length_a     5.33064
_cell_length_b     5.33064
_cell_length_c     10.26110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.57690
_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 0.00000 0.73829 1.00000
  Ac2 Ac 0.00000 0.00000 0.26171 1.00000
  Ce1 Ce 0.50000 0.50000 0.71193 1.00000
  Ce2 Ce 0.50000 0.50000 0.28807 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  Ce5 Ce 0.50000 0.00000 0.00000 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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