Gd4Ni13C4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-866397 · Space group: Cmmm (#65)
Basic Information
Formula
Gd4Ni13C4
MP-ID
mp-866397
Elements
3
Sites
21
Density
8.8697
g/cm³
Volume
269.60
ų
Cell a
8.3548
Å
Cell b
8.3548
Å
Cell c
3.8631
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.12
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 10.59 | 8.3532 | 8.2 | (0,1,0) |
| 10.59 | 8.3532 | 8.2 | (1,0,0) |
| 14.85 | 5.9653 | 1.4 | (1,-1,0) |
| 21.27 | 4.1766 | 7.7 | (0,2,0) |
| 21.27 | 4.1766 | 7.7 | (2,0,0) |
| 23.02 | 3.8631 | 16.0 | (0,0,1) |
| 23.63 | 3.7653 | 6.7 | (1,-2,0) |
| 23.63 | 3.7653 | 6.7 | (2,-1,0) |
| 24.01 | 3.7067 | 13.0 | (1,2,0) |
| 24.01 | 3.7067 | 13.0 | (2,1,0) |
| 27.51 | 3.2425 | 6.4 | (1,-1,1) |
| 27.67 | 3.2236 | 5.7 | (1,1,1) |
| 29.96 | 2.9827 | 19.0 | (2,-2,0) |
| 30.57 | 2.9248 | 1.2 | (2,2,0) |
| 31.55 | 2.8360 | 6.6 | (0,2,-1) |
| 31.55 | 2.8360 | 6.6 | (0,2,1) |
| 31.55 | 2.8360 | 13.2 | (2,0,1) |
| 33.23 | 2.6964 | 73.2 | (1,-2,1) |
| 33.23 | 2.6964 | 73.3 | (2,-1,1) |
| 33.50 | 2.6746 | 19.8 | (1,2,-1) |
| 33.50 | 2.6746 | 19.8 | (1,2,1) |
| 33.50 | 2.6746 | 19.8 | (2,1,-1) |
| 33.50 | 2.6746 | 19.8 | (2,1,1) |
| 34.14 | 2.6261 | 28.2 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.32064
eV/atom
Energy/atom
-8.33827
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8793
eV/atom
Volume/atom
12.84
ų
c/a Ratio
0.4624
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4858
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.001800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.619
Element Family
3d-TM
Solute Fraction
0.381
Interstitial Fraction
0.190
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9286
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7203
J/mol·K
Ω Parameter
0.3546
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.344%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4170
smaller = more stable mixing
VEC
7.524
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.722
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8452
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.753
Family
Ni-based Alloy
Matrix Element
Ni · 0.619
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866397
Reference Citation
The crystal structure and related material properties of Gd4Ni13C4 were obtained from the Materials Project database (MP-ID: mp-866397, 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_Gd4Ni13C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35476846
_cell_length_b 8.35479248
_cell_length_c 3.86306743
_cell_angle_alpha 90.00000476
_cell_angle_beta 90.00000240
_cell_angle_gamma 91.12231611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4Ni13C4
_chemical_formula_sum 'Gd4 Ni13 C4'
_cell_volume 269.59948051
_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 0.31161726 0.68832612 -0.00000013 1.0
Gd Gd1 1 0.68835642 0.31164426 0.00000017 1.0
Gd Gd2 1 0.84701037 0.84697516 -0.00000017 1.0
Gd Gd3 1 0.15300238 0.15303792 0.00000020 1.0
Ni Ni4 1 0.49997072 0.49996956 0.50000020 1.0
Ni Ni5 1 0.71530109 0.06879161 0.49999979 1.0
Ni Ni6 1 0.28471047 0.93124652 0.49999995 1.0
Ni Ni7 1 0.93126210 0.28473288 0.50000000 1.0
Ni Ni8 1 0.06877934 0.71527991 0.49999984 1.0
Ni Ni9 1 0.49995000 0.00008272 -0.00000007 1.0
Ni Ni10 1 0.00007761 0.49995780 0.00000000 1.0
Ni Ni11 1 0.57352935 0.79008590 0.49999993 1.0
Ni Ni12 1 0.42641344 0.20993109 0.50000022 1.0
Ni Ni13 1 0.20992252 0.42643182 0.50000030 1.0
Ni Ni14 1 0.79009832 0.57351268 0.49999984 1.0
Ni Ni15 1 0.62242719 0.62239044 -0.00000027 1.0
Ni Ni16 1 0.37751522 0.37754883 0.00000003 1.0
C C17 1 0.50000259 0.00003411 0.50000012 1.0
C C18 1 0.00003766 0.50000255 0.50000002 1.0
C C19 1 0.94303502 0.05698982 0.50000002 1.0
C C20 1 0.05697996 0.94302629 0.50000001 1.0
