GdCo2B2C
High-Entropy Materials HEAMP-ID: mp-1077521 · Space group: I4/mmm (#139)
Basic Information
Formula
GdCo2B2C
MP-ID
mp-1077521
Elements
4
Sites
6
Density
7.8674
g/cm³
Volume
65.17
ų
Cell a
5.7116
Å
Cell b
5.7116
Å
Cell c
5.7116
Å
α Angle
143.62
°
β Angle
143.62
°
γ Angle
52.39
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.30 | 5.1249 | 3.0 | (1,1,-1) |
| 26.46 | 3.3679 | 63.5 | (1,0,0) |
| 35.02 | 2.5625 | 33.7 | (2,2,-2) |
| 35.61 | 2.5215 | 2.7 | (0,0,1) |
| 36.42 | 2.4670 | 40.1 | (2,1,-1) |
| 39.84 | 2.2625 | 100.0 | (1,1,0) |
| 51.24 | 1.7830 | 26.5 | (1,-1,1) |
| 51.42 | 1.7772 | 12.9 | (3,2,-2) |
| 58.58 | 1.5758 | 15.5 | (1,0,1) |
| 63.57 | 1.4635 | 22.6 | (3,1,-1) |
| 64.48 | 1.4451 | 15.2 | (2,1,0) |
| 66.06 | 1.4143 | 23.2 | (3,3,-2) |
| 69.38 | 1.3545 | 4.4 | (4,3,-3) |
| 73.98 | 1.2812 | 4.0 | (4,4,-4) |
| 75.39 | 1.2607 | 8.0 | (0,0,2) |
| 75.54 | 1.2587 | 8.4 | (3,2,-1) |
| 81.52 | 1.1807 | 3.0 | (2,-1,1) |
| 85.92 | 1.1312 | 9.6 | (2,2,0) |
| 86.74 | 1.1226 | 3.5 | (3,0,0) |
| 88.86 | 1.1013 | 18.9 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.41802
eV/atom
Energy/atom
-8.90681
eV/atom
Energy above Hull
0.0225
eV/atom
Uncorrected Energy
-8.9068
eV/atom
Volume/atom
10.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.0622
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.108370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.4259
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.080%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3972
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.021
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077521
Reference Citation
The crystal structure and related material properties of GdCo2B2C were obtained from the Materials Project database (MP-ID: mp-1077521, 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_GdCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71160867
_cell_length_b 5.71160867
_cell_length_c 5.71160867
_cell_angle_alpha 143.62073507
_cell_angle_beta 143.62073507
_cell_angle_gamma 52.39480484
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo2B2C
_chemical_formula_sum 'Gd1 Co2 B2 C1'
_cell_volume 65.16665528
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.25000000 0.75000000 0.50000000 1.0
Co Co2 1 0.75000000 0.25000000 0.50000000 1.0
B B3 1 0.64692600 0.64692600 0.00000000 1.0
B B4 1 0.35307400 0.35307400 0.00000000 1.0
C C5 1 0.50000000 0.50000000 0.00000000 1.0
