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YFe11MoN

Alexandria ALEX

Alex-ID: agm005282117 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
YFe11MoN
Alex-ID
agm005282117
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
175.49
ų
Cell a
6.5133
Å
Cell b
6.5133
Å
Cell c
6.5133
Å
α angle
136.94
°
β angle
97.82
°
γ angle
97.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe11MoN
Y
1.00 · 7.1%
Fe
11.00 · 78.6%
Mo
1.00 · 7.1%
N
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-120.2675
eV
Raw total energy
-120.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.0356
Total magnetisation
23.2991
μB

Additional Information

Prototype ID

ABCD11_2_spg44

Decomposition

Fe2Mo YN Fe

Computed at

2023-05-06 18:04:30.449425

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: agm005282117).

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 agm005282117
data_agm005282117
_cell_length_a     6.51329
_cell_length_b     6.51329
_cell_length_c     6.51329
_cell_angle_alpha  136.94243
_cell_angle_beta   97.82428
_cell_angle_gamma  97.65435
_cell_volume       175.48623
_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 0.99382 0.00000 0.99382 1.00000
  Fe1 Fe 0.77434 0.50000 0.27434 1.00000
  Fe2 Fe 0.22267 0.50000 0.72267 1.00000
  Fe3 Fe 0.22665 0.72280 0.50385 1.00000
  Fe4 Fe 0.78105 0.27720 0.50385 1.00000
  Fe5 Fe 0.50166 0.00136 0.99928 1.00000
  Fe6 Fe 0.50166 0.50237 0.50030 1.00000
  Fe7 Fe 0.99792 0.49763 0.99928 1.00000
  Fe8 Fe 0.99792 0.99864 0.50030 1.00000
  Fe9 Fe 0.63968 0.00000 0.63968 1.00000
  Fe10 Fe 0.64027 0.63990 0.00037 1.00000
  Fe11 Fe 0.36046 0.36010 0.00037 1.00000
  Mo1 Mo 0.36273 0.00000 0.36273 1.00000
  N1 N 0.99916 0.50000 0.49916 1.00000
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