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YCr2FeB

Alexandria ALEX

Alex-ID: agm011363600 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
YCr2FeB
Alex-ID
agm011363600
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
269.04
ų
Cell a
9.2884
Å
Cell b
9.2884
Å
Cell c
3.1184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr2FeB
Y
4.00 · 20.0%
Cr
8.00 · 40.0%
Fe
4.00 · 20.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3476
eV/atom
Formation energy
0.0940
eV/atom
Corrected total energy
-161.5191
eV
Raw total energy
-161.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4085
Total magnetisation
15.1173
μB

Additional Information

Prototype ID

ABCD2_2202_spg127

Decomposition

Cr2B YFe2 Y

Computed at

2024-06-28 20:10:25.744326

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: agm011363600).

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 agm011363600
data_agm011363600
_cell_length_a     9.28838
_cell_length_b     9.28838
_cell_length_c     3.11844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.04075
_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 0.67633 0.17633 0.00000 1.00000
  Y2 Y 0.32367 0.82367 0.00000 1.00000
  Y3 Y 0.17633 0.32367 0.00000 1.00000
  Y4 Y 0.82367 0.67633 0.00000 1.00000
  Cr1 Cr 0.56450 0.71838 0.50000 1.00000
  Cr2 Cr 0.43550 0.28162 0.50000 1.00000
  Cr3 Cr 0.06450 0.78162 0.50000 1.00000
  Cr4 Cr 0.93550 0.21838 0.50000 1.00000
  Cr5 Cr 0.28162 0.56450 0.50000 1.00000
  Cr6 Cr 0.71838 0.43550 0.50000 1.00000
  Cr7 Cr 0.21838 0.06450 0.50000 1.00000
  Cr8 Cr 0.78162 0.93550 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11563 0.61563 0.00000 1.00000
  B2 B 0.88437 0.38437 0.00000 1.00000
  B3 B 0.61563 0.88437 0.00000 1.00000
  B4 B 0.38437 0.11563 0.00000 1.00000
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