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HfGeSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7917 · Space group: P4/nmm (#129)

Basic Information

Formula
HfGeSe
MP-ID
mp-7917
Elements
3
Sites
6
Density
9.7485
g/cm³
Volume
112.45
ų
Cell a
3.7003
Å
Cell b
3.7003
Å
Cell c
8.2128
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
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
21.64 4.1064 18.9 (0,0,2)
26.42 3.3737 74.6 (1,0,1)
32.57 2.7489 10.0 (1,0,2)
32.71 2.7376 19.9 (0,0,3)
34.27 2.6165 43.2 (1,1,0)
36.03 2.4931 48.7 (1,1,1)
40.90 2.2067 100.0 (1,1,2)
41.01 2.2008 88.1 (1,0,3)
44.11 2.0532 9.2 (0,0,4)
49.25 1.8502 52.5 (2,0,0)
50.86 1.7954 2.4 (1,0,4)
54.39 1.6869 6.8 (2,0,2)
55.98 1.6426 1.0 (0,0,5)
56.75 1.6222 18.9 (2,1,1)
60.30 1.5349 3.2 (2,1,2)
60.39 1.5329 13.4 (2,0,3)
61.79 1.5013 23.0 (1,0,5)
65.96 1.4162 43.4 (2,1,3)
67.31 1.3912 1.8 (1,1,5)
68.23 1.3745 10.1 (2,0,4)
72.21 1.3083 16.7 (2,2,0)
73.50 1.2885 1.6 (2,1,4)
73.81 1.2838 6.1 (1,0,6)
76.41 1.2465 2.6 (2,2,2)
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Energy Properties

Formation Energy/atom
-1.09082
eV/atom
Energy/atom
-7.11619
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.4974
eV/atom
Volume/atom
18.74
ų
c/a Ratio
2.2195

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
111.031
GPa
GVRH
73.615
GPa
Young's Modulus E
180.872
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.508
Vickers Hardness Est.
12.289
GPa
Ductility
Ductile
Anisotropy
0.227
Lame λ
61.954
GPa

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
0.000

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
1.0423
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.160%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5119
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.301
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.390
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2270
Homogeneous Poisson ν
0.2280
Debye Temperature
373.5
K
Sound Velocity
3,043.3
m/s
Homogeneity
0.2280

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7917
Reference Citation

The crystal structure and related material properties of HfGeSe were obtained from the Materials Project database (MP-ID: mp-7917, 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_HfGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70033751
_cell_length_b   3.70033751
_cell_length_c   8.21282426
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeSe
_chemical_formula_sum   'Hf2 Ge2 Se2'
_cell_volume   112.45407719
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.73972384  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.26027616  1.0
  Ge  Ge2  1  0.75000000  0.25000000  -0.00000000  1.0
  Ge  Ge3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.25000000  0.25000000  0.62158858  1.0
  Se  Se5  1  0.75000000  0.75000000  0.37841142  1.0
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