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HfAgB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1100399 · Space group: F-43m (#216)

Basic Information

Formula
HfAgB
MP-ID
mp-1100399
Elements
3
Sites
3
Density
8.9578
g/cm³
Volume
55.09
ų
Cell a
4.2709
Å
Cell b
4.2709
Å
Cell c
4.2709
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
25.54 3.4872 100.0 (1,0,0)
25.54 3.4872 33.3 (0,0,1)
29.58 3.0200 4.7 (1,1,0)
42.32 2.1355 36.5 (2,1,1)
42.32 2.1355 54.8 (1,2,1)
42.32 2.1355 18.3 (0,1,-1)
50.09 1.8211 10.8 (2,0,1)
50.09 1.8211 37.7 (2,1,0)
50.09 1.8211 16.2 (1,0,2)
61.40 1.5100 17.8 (2,2,0)
67.61 1.3857 8.7 (3,1,1)
67.61 1.3857 8.7 (2,3,2)
67.61 1.3857 4.4 (1,0,-2)
67.61 1.3857 4.4 (1,1,3)
77.41 1.2329 3.0 (3,0,1)
77.41 1.2329 12.1 (3,3,2)
77.41 1.2329 12.1 (3,2,3)
77.41 1.2329 9.1 (1,0,3)
83.09 1.1624 1.3 (3,0,0)
83.09 1.1624 8.7 (3,2,0)
83.09 1.1624 5.0 (0,3,0)
83.09 1.1624 3.7 (2,0,3)
83.09 1.1624 1.3 (0,0,3)
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Energy Properties

Formation Energy/atom
0.87529
eV/atom
Energy/atom
-23.74260
eV/atom
Energy above Hull
1.4556
eV/atom
Uncorrected Energy
-5.5815
eV/atom
Volume/atom
18.36
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.6812
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.619%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3260
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.220
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.333

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1100399
Reference Citation

The crystal structure and related material properties of HfAgB were obtained from the Materials Project database (MP-ID: mp-1100399, 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_HfAgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27092118
_cell_length_b   4.27092073
_cell_length_c   4.27092000
_cell_angle_alpha   59.99999015
_cell_angle_beta   59.99999363
_cell_angle_gamma   60.00000121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAgB
_chemical_formula_sum   'Hf1 Ag1 B1'
_cell_volume   55.08704247
_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
  Hf  Hf0  1  0.25000000  0.25000000  0.25000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.50000000  0.50000000  0.50000000  1.0
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