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YTmFe

Alexandria ALEX

Alex-ID: agm014613076 · Space group: P2_1/m (#11)

Basic Information

Formula
YTmFe
Alex-ID
agm014613076
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.90
ų
Cell a
5.6988
Å
Cell b
3.5948
Å
Cell c
7.4541
Å
α angle
90.00
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmFe
Y
2.00 · 33.3%
Tm
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-38.7522
eV
Raw total energy
-38.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.6921
Total magnetisation
1.7759
μB

Additional Information

Prototype ID

ABC_499_spg2

Decomposition

Y5Tm YTm2 TmFe2

Computed at

2025-04-15 00:43:43

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: agm014613076).

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 agm014613076
data_agm014613076
_cell_length_a     5.69878
_cell_length_b     3.59479
_cell_length_c     7.45412
_cell_angle_alpha  90.00000
_cell_angle_beta   102.82387
_cell_angle_gamma  90.00000
_cell_volume       148.89546
_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
  Y1 Y 0.66221 0.25000 0.18107 1.00000
  Y2 Y 0.33779 0.75000 0.81893 1.00000
  Tm1 Tm 0.79836 0.25000 0.65987 1.00000
  Tm2 Tm 0.20164 0.75000 0.34013 1.00000
  Fe1 Fe 0.87907 0.75000 0.96195 1.00000
  Fe2 Fe 0.12093 0.25000 0.03805 1.00000
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