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Ce2Tm6Ir

Alexandria ALEX

Alex-ID: agm097797797 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce2Tm6Ir
Alex-ID
agm097797797
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
280.00
ų
Cell a
5.3241
Å
Cell b
5.3241
Å
Cell c
9.8778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm6Ir
Ce
2.00 · 22.2%
Tm
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-48.3837
eV
Raw total energy
-48.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2415
Total magnetisation
2.6747
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Tm3Ir Ce Tm

Computed at

2025-04-06 19:26:35

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: agm097797797).

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 agm097797797
data_agm097797797
_cell_length_a     5.32409
_cell_length_b     5.32409
_cell_length_c     9.87782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.99568
_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 0.50000 0.50000 0.73836 1.00000
  Ce2 Ce 0.50000 0.50000 0.26164 1.00000
  Tm1 Tm 0.00000 0.00000 0.72846 1.00000
  Tm2 Tm 0.00000 0.00000 0.27154 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.00000 0.50000 0.00000 1.00000
  Tm6 Tm 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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