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Y3ZrTlFe

Alexandria ALEX

Alex-ID: agm023969003 · Space group: Immm (#71)

Basic Information

Formula
Y3ZrTlFe
Alex-ID
agm023969003
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.21
ų
Cell a
8.7831
Å
Cell b
8.7831
Å
Cell c
8.7831
Å
α angle
141.70
°
β angle
133.09
°
γ angle
62.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ZrTlFe
Y
6.00 · 50.0%
Zr
2.00 · 16.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-80.1080
eV
Raw total energy
-80.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.9857
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Y5Tl3 Zr3Fe ZrFe2 Y

Computed at

2025-02-04 13:02:43

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: agm023969003).

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 agm023969003
data_agm023969003
_cell_length_a     8.78312
_cell_length_b     8.78312
_cell_length_c     8.78312
_cell_angle_alpha  141.69573
_cell_angle_beta   133.08856
_cell_angle_gamma  62.10464
_cell_volume       303.20511
_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 0.82291 0.32291 0.50000 1.00000
  Y2 Y 0.36251 0.11464 0.24786 1.00000
  Y3 Y 0.86678 0.11464 0.75214 1.00000
  Y4 Y 0.13322 0.88536 0.24786 1.00000
  Y5 Y 0.63749 0.88536 0.75214 1.00000
  Y6 Y 0.17709 0.67709 0.50000 1.00000
  Zr1 Zr 0.28340 0.50000 0.78340 1.00000
  Zr2 Zr 0.71660 0.50000 0.21660 1.00000
  Tl1 Tl 0.30796 0.30796 0.00000 1.00000
  Tl2 Tl 0.69204 0.69204 0.00000 1.00000
  Fe1 Fe 0.00000 0.24969 0.24969 1.00000
  Fe2 Fe 0.00000 0.75031 0.75031 1.00000
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