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Ho(CrFe5)2

Alexandria ALEX

Alex-ID: agm005283317 · Space group: Immm (#71)

Basic Information

Formula
Ho(CrFe5)2
Alex-ID
agm005283317
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.42
ų
Cell a
6.3624
Å
Cell b
6.3624
Å
Cell c
6.3624
Å
α angle
137.00
°
β angle
98.27
°
γ angle
97.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(CrFe5)2
Ho
1.00 · 7.7%
Cr
2.00 · 15.4%
Fe
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-108.5112
eV
Raw total energy
-108.5112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.4008
Total magnetisation
17.2373
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

CrFe11 Ho5Fe19 Cr

Computed at

2023-05-06 13:06:12.326701

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: agm005283317).

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 agm005283317
data_agm005283317
_cell_length_a     6.36236
_cell_length_b     6.36236
_cell_length_c     6.36236
_cell_angle_alpha  136.99805
_cell_angle_beta   98.26687
_cell_angle_gamma  97.17415
_cell_volume       163.41883
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.36840 0.36840 0.00000 1.00000
  Cr2 Cr 0.63160 0.63160 0.00000 1.00000
  Fe1 Fe 0.77666 0.50000 0.27666 1.00000
  Fe2 Fe 0.22334 0.50000 0.72334 1.00000
  Fe3 Fe 0.77066 0.27066 0.50000 1.00000
  Fe4 Fe 0.22934 0.72934 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  Fe9 Fe 0.35821 0.00000 0.35821 1.00000
  Fe10 Fe 0.64179 0.00000 0.64179 1.00000
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