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CeTmFe

Alexandria ALEX

Alex-ID: agm005662908 · Space group: Pnma (#62)

Basic Information

Formula
CeTmFe
Alex-ID
agm005662908
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
280.88
ų
Cell a
3.6694
Å
Cell b
5.9576
Å
Cell c
12.8489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmFe
Ce
4.00 · 33.3%
Tm
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.0986
eV/atom
Corrected total energy
-76.6553
eV
Raw total energy
-76.6553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.0453
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_8924_spg62

Decomposition

CeTm2Fe CeFe

Computed at

2023-06-17 07:47:15.995016

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: agm005662908).

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 agm005662908
data_agm005662908
_cell_length_a     3.66937
_cell_length_b     5.95757
_cell_length_c     12.84891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.88354
_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 0.75000 0.62407 0.35052 1.00000
  Ce2 Ce 0.75000 0.12407 0.14948 1.00000
  Ce3 Ce 0.25000 0.87593 0.85052 1.00000
  Ce4 Ce 0.25000 0.37593 0.64948 1.00000
  Tm1 Tm 0.75000 0.86976 0.59637 1.00000
  Tm2 Tm 0.75000 0.36976 0.90363 1.00000
  Tm3 Tm 0.25000 0.63024 0.09637 1.00000
  Tm4 Tm 0.25000 0.13024 0.40363 1.00000
  Fe1 Fe 0.25000 0.64305 0.46264 1.00000
  Fe2 Fe 0.75000 0.35695 0.53736 1.00000
  Fe3 Fe 0.75000 0.85695 0.96264 1.00000
  Fe4 Fe 0.25000 0.14305 0.03736 1.00000
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