Basic Information
Formula
GdFe4B
MP-ID
mp-1102349
Elements
3
Sites
12
Density
8.2029
g/cm³
Volume
158.48
ų
Cell a
5.0988
Å
Cell b
5.0988
Å
Cell c
7.0388
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 20.11 | 4.4158 | 17.3 | (1,0,-1,0) |
| 20.11 | 4.4156 | 8.6 | (1,-1,0,0) |
| 23.79 | 3.7407 | 1.0 | (1,0,-1,1) |
| 25.31 | 3.5194 | 5.4 | (0,0,0,2) |
| 32.53 | 2.7522 | 93.3 | (1,0,-1,2) |
| 32.53 | 2.7522 | 46.7 | (1,-1,0,2) |
| 35.20 | 2.5495 | 16.4 | (1,1,-2,0) |
| 35.20 | 2.5494 | 32.9 | (2,-1,-1,0) |
| 37.52 | 2.3971 | 4.3 | (1,1,-2,1) |
| 37.52 | 2.3970 | 8.6 | (2,-1,-1,1) |
| 38.36 | 2.3463 | 12.5 | (0,0,0,3) |
| 40.87 | 2.2079 | 72.6 | (2,0,-2,0) |
| 40.87 | 2.2078 | 36.3 | (2,-2,0,0) |
| 42.93 | 2.1067 | 5.8 | (2,0,-2,1) |
| 42.93 | 2.1066 | 2.9 | (2,-2,0,1) |
| 43.69 | 2.0720 | 5.1 | (1,0,-1,3) |
| 43.69 | 2.0719 | 2.5 | (1,-1,0,3) |
| 43.85 | 2.0647 | 50.0 | (1,1,-2,2) |
| 43.85 | 2.0646 | 100.0 | (2,-1,-1,2) |
| 48.68 | 1.8703 | 1.1 | (2,0,-2,2) |
| 51.96 | 1.7597 | 21.8 | (0,0,0,4) |
| 55.02 | 1.6691 | 1.6 | (2,1,-3,0) |
| 55.02 | 1.6690 | 1.6 | (3,-1,-2,0) |
| 55.02 | 1.6690 | 1.6 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-0.19744
eV/atom
Energy/atom
-9.30338
eV/atom
Energy above Hull
0.0075
eV/atom
Uncorrected Energy
-18.1816
eV/atom
Volume/atom
13.21
ų
c/a Ratio
1.3805
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
16.7220
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.105510
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.786
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102349
Reference Citation
The crystal structure and related material properties of GdFe4B were obtained from the Materials Project database (MP-ID: mp-1102349, 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_GdFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09876926
_cell_length_b 5.09876926
_cell_length_c 7.03883569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99611896
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFe4B
_chemical_formula_sum 'Gd2 Fe8 B2'
_cell_volume 158.48171406
_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
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.16666206 0.83333794 -0.00000000 1.0
Fe Fe3 1 0.83333794 0.16666206 0.00000000 1.0
Fe Fe4 1 -0.00000000 0.00000000 0.28517503 1.0
Fe Fe5 1 0.50000000 0.00000000 0.28512178 1.0
Fe Fe6 1 -0.00000000 0.50000000 0.28512178 1.0
Fe Fe7 1 -0.00000000 0.00000000 0.71482497 1.0
Fe Fe8 1 0.50000000 0.00000000 0.71487822 1.0
Fe Fe9 1 -0.00000000 0.50000000 0.71487822 1.0
B B10 1 0.16670054 0.83329946 0.50000000 1.0
B B11 1 0.83329946 0.16670054 0.50000000 1.0
