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Yb(GaFe)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104436 · Space group: Immm (#71)

Basic Information

Formula
Yb(GaFe)6
MP-ID
mp-1104436
Elements
3
Sites
13
Density
8.4452
g/cm³
Volume
182.16
ų
Cell a
6.5352
Å
Cell b
6.5352
Å
Cell c
6.5352
Å
α Angle
135.06
°
β Angle
98.91
°
γ Angle
97.89
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
14.67 6.0388 17.5 (1,0,0)
20.57 4.3174 3.8 (0,1,0)
20.63 4.3060 10.6 (0,0,1)
20.69 4.2924 1.0 (1,1,-1)
29.38 3.0400 20.0 (1,1,0)
29.50 3.0281 5.7 (1,0,1)
29.59 3.0194 1.9 (2,0,0)
33.03 2.7119 4.7 (2,1,-1)
33.31 2.6895 30.0 (2,-1,1)
35.96 2.4975 38.8 (1,-1,-1)
36.18 2.4830 72.9 (1,2,-1)
36.47 2.4637 34.4 (1,-1,2)
39.03 2.3079 3.3 (0,1,1)
41.85 2.1587 55.0 (0,2,0)
41.96 2.1530 53.2 (0,0,2)
42.10 2.1462 31.1 (2,2,-2)
42.15 2.1437 100.0 (2,1,0)
42.30 2.1367 58.2 (2,0,1)
42.56 2.1241 54.5 (2,-2,2)
45.04 2.0129 15.7 (3,0,0)
47.23 1.9245 47.6 (1,1,1)
47.46 1.9156 19.2 (3,1,-1)
47.72 1.9059 6.6 (2,-1,2)
47.78 1.9037 4.1 (3,-1,1)
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Energy Properties

Formation Energy/atom
-0.28394
eV/atom
Energy/atom
-15.02750
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0275
eV/atom
Volume/atom
14.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.9869
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.071290
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9110
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5742
J/mol·K
Ω Parameter
1.4135
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.424%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1921
smaller = more stable mixing
VEC
6.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.680
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8292
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.458
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.462

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104436
Reference Citation

The crystal structure and related material properties of Yb(GaFe)6 were obtained from the Materials Project database (MP-ID: mp-1104436, 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_Yb(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53519626
_cell_length_b   6.53519626
_cell_length_c   6.53519626
_cell_angle_alpha   135.06487021
_cell_angle_beta   98.91044950
_cell_angle_gamma   97.88600034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(GaFe)6
_chemical_formula_sum   'Yb1 Ga6 Fe6'
_cell_volume   182.16395607
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.33262176  0.00000000  0.33262176  1.0
  Ga  Ga2  1  0.66737824  0.00000000  0.66737824  1.0
  Ga  Ga3  1  0.65569722  0.65569722  0.00000000  1.0
  Ga  Ga4  1  0.34430278  0.34430278  0.00000000  1.0
  Ga  Ga5  1  0.18437797  0.68437797  0.50000000  1.0
  Ga  Ga6  1  0.81562203  0.31562203  0.50000000  1.0
  Fe  Fe7  1  0.75785330  0.50000000  0.25785330  1.0
  Fe  Fe8  1  0.24214670  0.50000000  0.74214670  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe11  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe12  1  0.50000000  0.50000000  0.50000000  1.0
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