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Gd4Ga16Co3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866687 · Space group: P4/mmm (#123)

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
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.696
Element Family
PostTransition-Noble
Solute Fraction
0.304
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.651
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.696

Related Tasks

Related computation task IDs (3)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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