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CeTm3Rh2

Alexandria ALEX

Alex-ID: agm071668720 · Space group: P6/mmm (#191)

Basic Information

Formula
CeTm3Rh2
Alex-ID
agm071668720
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
155.80
ų
Cell a
6.7883
Å
Cell b
6.7883
Å
Cell c
3.9039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm3Rh2
Ce
1.00 · 16.7%
Tm
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
-0.4989
eV/atom
Corrected total energy
-37.0448
eV
Raw total energy
-37.0448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2392
Total magnetisation
1.2805
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Tm5Rh3 TmRh Ce

Computed at

2024-09-13 13:22:17.123291

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: agm071668720).

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 agm071668720
data_agm071668720
_cell_length_a     6.78830
_cell_length_b     6.78830
_cell_length_c     3.90393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.79532
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.00000 1.00000
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