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YTh(FeB)4

Alexandria ALEX

Alex-ID: agm022025916 · Space group: P4/mmm (#123)

Basic Information

Formula
YTh(FeB)4
Alex-ID
agm022025916
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.06
ų
Cell a
3.6206
Å
Cell b
3.6206
Å
Cell c
9.6162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh(FeB)4
Y
1.00 · 10.0%
Th
1.00 · 10.0%
Fe
4.00 · 40.0%
B
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.4285
eV/atom
Corrected total energy
-78.7306
eV
Raw total energy
-78.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1761
Total magnetisation
2.3967
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Y3FeB7 Y2ThFe YFeB Th(FeB)4

Computed at

2024-10-02 21:43:27.201343

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: agm022025916).

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 agm022025916
data_agm022025916
_cell_length_a     3.62063
_cell_length_b     3.62063
_cell_length_c     9.61622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.05842
_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 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.24515 1.00000
  Fe2 Fe 0.00000 0.50000 0.75485 1.00000
  Fe3 Fe 0.00000 0.50000 0.24515 1.00000
  Fe4 Fe 0.50000 0.00000 0.75485 1.00000
  B1 B 0.00000 0.00000 0.15476 1.00000
  B2 B 0.50000 0.50000 0.66183 1.00000
  B3 B 0.50000 0.50000 0.33817 1.00000
  B4 B 0.00000 0.00000 0.84524 1.00000
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