Basic Information
Formula
Gd4Ga16Co3
MP-ID
mp-866687
Elements
3
Sites
23
Density
8.0243
g/cm³
Volume
397.61
ų
Cell a
5.9999
Å
Cell b
5.9990
Å
Cell c
11.0466
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.00 | 11.0466 | 3.5 | (0,0,1) |
| 16.05 | 5.5233 | 4.0 | (0,0,2) |
| 20.94 | 4.2423 | 23.9 | (1,1,0) |
| 22.45 | 3.9603 | 1.2 | (1,1,-1) |
| 24.17 | 3.6822 | 2.0 | (0,0,3) |
| 26.49 | 3.3644 | 1.5 | (1,1,-2) |
| 26.49 | 3.3644 | 3.1 | (1,-1,2) |
| 26.49 | 3.3644 | 1.5 | (1,1,2) |
| 29.78 | 3.0000 | 2.0 | (2,0,0) |
| 29.79 | 2.9995 | 2.0 | (0,2,0) |
| 30.89 | 2.8951 | 10.1 | (2,0,1) |
| 30.89 | 2.8947 | 5.0 | (0,2,-1) |
| 30.89 | 2.8947 | 5.0 | (0,2,1) |
| 32.19 | 2.7808 | 7.8 | (1,1,-3) |
| 32.19 | 2.7808 | 15.5 | (1,-1,3) |
| 32.19 | 2.7808 | 7.8 | (1,1,3) |
| 34.01 | 2.6362 | 20.0 | (2,0,-2) |
| 34.01 | 2.6362 | 20.0 | (2,0,2) |
| 34.01 | 2.6359 | 20.0 | (0,2,-2) |
| 34.01 | 2.6359 | 20.0 | (0,2,2) |
| 38.72 | 2.3258 | 34.0 | (2,0,-3) |
| 38.72 | 2.3258 | 34.0 | (2,0,3) |
| 38.72 | 2.3256 | 34.0 | (0,2,-3) |
| 38.72 | 2.3256 | 34.0 | (0,2,3) |
Energy Properties
Formation Energy/atom
-0.50936
eV/atom
Energy/atom
-5.99433
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.7378
eV/atom
Volume/atom
17.29
ų
c/a Ratio
1.8411
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.0600
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.035360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.696
Element Family
PostTransition-Noble
Solute Fraction
0.304
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8223
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8370
J/mol·K
Ω Parameter
0.3351
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.693%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2365
smaller = more stable mixing
VEC
3.783
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.628
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7485
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866687
Reference Citation
The crystal structure and related material properties of Gd4Ga16Co3 were obtained from the Materials Project database (MP-ID: mp-866687, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Gd4Ga16Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99993685
_cell_length_b 5.99895553
_cell_length_c 11.04664063
_cell_angle_alpha 90.00004251
_cell_angle_beta 90.00002314
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4Ga16Co3
_chemical_formula_sum 'Gd4 Ga16 Co3'
_cell_volume 397.60565053
_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 0.00000050 0.49999989 0.19559777 1.0
Gd Gd1 1 -0.00000034 0.50000089 0.80426654 1.0
Gd Gd2 1 0.50000020 -0.00000024 0.80420873 1.0
Gd Gd3 1 0.50000030 -0.00000065 0.19579617 1.0
Ga Ga4 1 0.00000034 -0.00000039 0.78085602 1.0
Ga Ga5 1 -0.00000094 0.00000084 0.21947076 1.0
Ga Ga6 1 0.49999997 0.50000061 0.19379222 1.0
Ga Ga7 1 0.50000018 0.50000021 0.80654776 1.0
Ga Ga8 1 0.28104569 0.28107320 -0.00001140 1.0
Ga Ga9 1 0.71895335 0.71892563 -0.00001169 1.0
Ga Ga10 1 0.28104676 0.71892573 -0.00001170 1.0
Ga Ga11 1 0.71895436 0.28107303 -0.00001149 1.0
Ga Ga12 1 0.24908958 0.24930939 0.38582082 1.0
Ga Ga13 1 0.75090961 0.75069145 0.38582079 1.0
Ga Ga14 1 0.24917518 0.75087386 0.61401597 1.0
Ga Ga15 1 0.75082473 0.24912716 0.61401550 1.0
Ga Ga16 1 0.75082487 0.75087333 0.61401591 1.0
Ga Ga17 1 0.24917528 0.24912673 0.61401554 1.0
Ga Ga18 1 0.24909002 0.75069114 0.38582079 1.0
Ga Ga19 1 0.75091025 0.24930885 0.38582076 1.0
Co Co20 1 0.00000025 -0.00000113 0.00010441 1.0
Co Co21 1 0.49999989 0.00000052 0.50002307 1.0
Co Co22 1 -0.00000001 0.49999992 0.50003774 1.0
