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Y6FeBr10

Alexandria ALEX

Alex-ID: agm023231237 · Space group: P-1 (#2)

Basic Information

Formula
Y6FeBr10
Alex-ID
agm023231237
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
555.32
ų
Cell a
7.3580
Å
Cell b
9.1086
Å
Cell c
9.1694
Å
α angle
107.46
°
β angle
96.53
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6FeBr10
Y
6.00 · 35.3%
Fe
1.00 · 5.9%
Br
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.5200
eV/atom
Corrected total energy
-89.8103
eV
Raw total energy
-89.8103
eV

Electronic Structure

Indirect band gap
0.0145
eV
Direct band gap
0.0575
eV
DOS at Fermi level
5.1383
Total magnetisation
2.0633
μB

Additional Information

Prototype ID

AB6C10_7_spg2

Decomposition

Y7FeBr12 Y2Fe2Br Y

Computed at

2025-01-22 12:25:50

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: agm023231237).

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 agm023231237
data_agm023231237
_cell_length_a     7.35804
_cell_length_b     9.10862
_cell_length_c     9.16941
_cell_angle_alpha  107.46125
_cell_angle_beta   96.52948
_cell_angle_gamma  104.57555
_cell_volume       555.31802
_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 0.12129 0.04647 0.76025 1.00000
  Y2 Y 0.87871 0.95353 0.23975 1.00000
  Y3 Y 0.96350 0.28588 0.08558 1.00000
  Y4 Y 0.03650 0.71412 0.91442 1.00000
  Y5 Y 0.35644 0.13196 0.17703 1.00000
  Y6 Y 0.64356 0.86804 0.82297 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33696 0.44806 0.27358 1.00000
  Br2 Br 0.66304 0.55194 0.72642 1.00000
  Br3 Br 0.24741 0.08168 0.45587 1.00000
  Br4 Br 0.75259 0.91832 0.54413 1.00000
  Br5 Br 0.08946 0.37158 0.82620 1.00000
  Br6 Br 0.91054 0.62842 0.17380 1.00000
  Br7 Br 0.45670 0.81940 0.08735 1.00000
  Br8 Br 0.54330 0.18060 0.91265 1.00000
  Br9 Br 0.77949 0.25330 0.34374 1.00000
  Br10 Br 0.22051 0.74670 0.65626 1.00000
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