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Y3HoTlFe

Alexandria ALEX

Alex-ID: agm021008368 · Space group: Immm (#71)

Basic Information

Formula
Y3HoTlFe
Alex-ID
agm021008368
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.18
ų
Cell a
8.9276
Å
Cell b
8.9276
Å
Cell c
5.7139
Å
α angle
71.39
°
β angle
108.61
°
γ angle
131.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoTlFe
Y
6.00 · 50.0%
Ho
2.00 · 16.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-71.7090
eV
Raw total energy
-71.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
7.6211
Total magnetisation
0.0762
μB

Additional Information

Prototype ID

ABCD3_444_spg12

Decomposition

Ho6TlFe2 Y6TlFe2 Y5Ho Y5Tl3

Computed at

2025-03-03 04:35:39

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: agm021008368).

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 agm021008368
data_agm021008368
_cell_length_a     8.92755
_cell_length_b     8.92755
_cell_length_c     5.71395
_cell_angle_alpha  71.39211
_cell_angle_beta   108.60789
_cell_angle_gamma  131.98792
_cell_volume       317.17630
_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 0.82571 0.17429 0.32677 1.00000
  Y2 Y 0.37501 0.13339 0.12035 1.00000
  Y3 Y 0.86661 0.62499 0.12035 1.00000
  Y4 Y 0.13339 0.37501 0.87965 1.00000
  Y5 Y 0.62499 0.86661 0.87965 1.00000
  Y6 Y 0.17429 0.82571 0.67323 1.00000
  Ho1 Ho 0.28184 0.28184 0.50000 1.00000
  Ho2 Ho 0.71816 0.71816 0.50000 1.00000
  Tl1 Tl 0.30451 0.69549 0.30447 1.00000
  Tl2 Tl 0.69549 0.30451 0.69553 1.00000
  Fe1 Fe 0.00025 0.99975 0.19979 1.00000
  Fe2 Fe 0.99975 0.00025 0.80021 1.00000
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