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HEAS Data Platform · Materials Science Database

FeNi14Rh

Alexandria ALEX

Alex-ID: agm005771691 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
FeNi14Rh
Alex-ID
agm005771691
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
179.88
ų
Cell a
5.0340
Å
Cell b
5.0340
Å
Cell c
8.1977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi14Rh
Fe
1.00 · 6.3%
Ni
14.00 · 87.5%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-96.7213
eV
Raw total energy
-96.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
23.7851
Total magnetisation
13.4606
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

FeNi8 Rh Ni

Computed at

2023-07-18 18:09:46.823952

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: agm005771691).

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 agm005771691
data_agm005771691
_cell_length_a     5.03396
_cell_length_b     5.03396
_cell_length_c     8.19770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01609
_cell_volume       179.87538
_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
  Fe1 Fe 0.54211 0.45789 0.50000 1.00000
  Ni1 Ni 0.20875 0.79125 0.00000 1.00000
  Ni2 Ni 0.70809 0.29191 0.00000 1.00000
  Ni3 Ni 0.03995 0.45801 0.50000 1.00000
  Ni4 Ni 0.20860 0.29257 0.00000 1.00000
  Ni5 Ni 0.54199 0.96005 0.50000 1.00000
  Ni6 Ni 0.70743 0.79140 0.00000 1.00000
  Ni7 Ni 0.37792 0.12640 0.75325 1.00000
  Ni8 Ni 0.37792 0.12640 0.24675 1.00000
  Ni9 Ni 0.87360 0.62208 0.75325 1.00000
  Ni10 Ni 0.87360 0.62208 0.24675 1.00000
  Ni11 Ni 0.37564 0.62436 0.74926 1.00000
  Ni12 Ni 0.37564 0.62436 0.25074 1.00000
  Ni13 Ni 0.87389 0.12611 0.75335 1.00000
  Ni14 Ni 0.87389 0.12611 0.24665 1.00000
  Rh1 Rh 0.04096 0.95904 0.50000 1.00000
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