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YFe11Mo

Alexandria ALEX

Alex-ID: agm005240176 · Space group: Imm2 (#44)

Basic Information

Formula
YFe11Mo
Alex-ID
agm005240176
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
168.78
ų
Cell a
6.4381
Å
Cell b
6.4381
Å
Cell c
6.4381
Å
α angle
137.21
°
β angle
98.19
°
γ angle
97.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe11Mo
Y
1.00 · 7.7%
Fe
11.00 · 84.6%
Mo
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.0140
eV/atom
Corrected total energy
-110.5653
eV
Raw total energy
-110.5653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.4329
Total magnetisation
21.0120
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Y2Fe7 Fe2Mo Fe

Computed at

2023-05-06 13:12:49.648636

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: agm005240176).

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 agm005240176
data_agm005240176
_cell_length_a     6.43808
_cell_length_b     6.43808
_cell_length_c     6.43808
_cell_angle_alpha  137.20924
_cell_angle_beta   98.18639
_cell_angle_gamma  97.10954
_cell_volume       168.77558
_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 0.00619 0.00619 0.00000 1.00000
  Fe1 Fe 0.50043 0.50062 0.49882 1.00000
  Fe2 Fe 0.50043 0.00161 0.99981 1.00000
  Fe3 Fe 0.00180 0.50062 0.00019 1.00000
  Fe4 Fe 0.00180 0.00161 0.50118 1.00000
  Fe5 Fe 0.23203 0.73203 0.50000 1.00000
  Fe6 Fe 0.77091 0.27091 0.50000 1.00000
  Fe7 Fe 0.77870 0.49846 0.28024 1.00000
  Fe8 Fe 0.21822 0.49846 0.71976 1.00000
  Fe9 Fe 0.35846 0.35846 0.00000 1.00000
  Fe10 Fe 0.35719 0.99959 0.35760 1.00000
  Fe11 Fe 0.64198 0.99959 0.64240 1.00000
  Mo1 Mo 0.63186 0.63186 0.00000 1.00000
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