FeRh3
Traditional Materials TRAMP-ID: mp-1184368 · Space group: P6_3/mmc (#194)
Basic Information
Formula
FeRh3
MP-ID
mp-1184368
Elements
2
Sites
8
Density
11.3085
g/cm³
Volume
107.06
ų
Cell a
5.3534
Å
Cell b
5.3534
Å
Cell c
4.3137
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.14 | 4.6362 | 1.8 | (1,0,-1,0) |
| 19.14 | 4.6362 | 3.6 | (1,-1,0,0) |
| 28.26 | 3.1581 | 5.7 | (1,0,-1,1) |
| 28.26 | 3.1581 | 11.4 | (1,-1,0,1) |
| 33.48 | 2.6767 | 2.3 | (1,1,-2,0) |
| 33.48 | 2.6767 | 2.3 | (2,-1,-1,0) |
| 33.48 | 2.6767 | 2.3 | (1,-2,1,0) |
| 38.85 | 2.3181 | 24.5 | (2,0,-2,0) |
| 38.85 | 2.3181 | 24.5 | (0,2,-2,0) |
| 38.85 | 2.3181 | 24.5 | (2,-2,0,0) |
| 41.88 | 2.1569 | 79.0 | (0,0,0,2) |
| 44.36 | 2.0419 | 100.0 | (2,0,-2,1) |
| 44.36 | 2.0419 | 100.0 | (0,2,-2,1) |
| 44.36 | 2.0419 | 100.0 | (2,-2,0,1) |
| 54.65 | 1.6795 | 2.4 | (2,-1,-1,2) |
| 54.65 | 1.6795 | 1.2 | (1,-2,1,2) |
| 58.45 | 1.5791 | 14.4 | (2,0,-2,2) |
| 58.45 | 1.5791 | 28.7 | (2,-2,0,2) |
| 68.30 | 1.3734 | 1.0 | (1,-1,0,3) |
| 70.34 | 1.3384 | 16.1 | (2,2,-4,0) |
| 70.34 | 1.3384 | 16.1 | (4,-2,-2,0) |
| 70.34 | 1.3384 | 16.1 | (2,-4,2,0) |
| 78.23 | 1.2219 | 17.8 | (2,0,-2,3) |
| 78.23 | 1.2219 | 17.8 | (0,2,-2,3) |
Energy Properties
Formation Energy/atom
-0.03024
eV/atom
Energy/atom
-7.67097
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6710
eV/atom
Volume/atom
13.38
ų
c/a Ratio
0.8058
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.5576
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.079930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
Rh · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184368
Reference Citation
The crystal structure and related material properties of FeRh3 were obtained from the Materials Project database (MP-ID: mp-1184368, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35342357
_cell_length_b 5.35341785
_cell_length_c 4.31372423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99995138
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh3
_chemical_formula_sum 'Fe2 Rh6'
_cell_volume 107.06461805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.33333400 0.66666700 0.74999900 1.0
Fe Fe1 1 0.66666500 0.33333200 0.25000000 1.0
Rh Rh2 1 0.16779913 0.33559626 0.25000000 1.0
Rh Rh3 1 0.66440074 0.83219887 0.25000000 1.0
Rh Rh4 1 0.16779913 0.83219987 0.25000000 1.0
Rh Rh5 1 0.83220083 0.66440467 0.74999900 1.0
Rh Rh6 1 0.33559533 0.16779817 0.74999900 1.0
Rh Rh7 1 0.83220183 0.16779817 0.74999900 1.0
