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Ce2Er(AlRh)3

Alexandria ALEX

Alex-ID: agm032467290 · Space group: Amm2 (#38)

Basic Information

Formula
Ce2Er(AlRh)3
Alex-ID
agm032467290
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
175.09
ų
Cell a
7.1091
Å
Cell b
7.1091
Å
Cell c
4.0621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er(AlRh)3
Ce
2.00 · 22.2%
Er
1.00 · 11.1%
Al
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.8752
eV/atom
Corrected total energy
-57.5982
eV
Raw total energy
-57.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

ErAlRh CeAlRh

Computed at

2024-12-02 19:36:11

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: agm032467290).

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 agm032467290
data_agm032467290
_cell_length_a     7.10906
_cell_length_b     7.10906
_cell_length_c     4.06212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.47192
_cell_volume       175.09436
_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
  Ce1 Ce 0.42045 0.99971 0.50000 1.00000
  Ce2 Ce 0.99971 0.42045 0.50000 1.00000
  Er1 Er 0.58370 0.58370 0.50000 1.00000
  Al1 Al 0.24481 0.24481 0.00000 1.00000
  Al2 Al 0.76489 0.99165 0.00000 1.00000
  Al3 Al 0.99165 0.76489 0.00000 1.00000
  Rh1 Rh 0.31819 0.66914 0.00000 1.00000
  Rh2 Rh 0.66914 0.31819 0.00000 1.00000
  Rh3 Rh 0.00734 0.00734 0.50000 1.00000
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