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Cr2HgSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5602 · Space group: Fd-3m (#227)

Basic Information

Formula
Cr2HgSe4
MP-ID
mp-5602
Elements
3
Sites
14
Density
6.4736
g/cm³
Volume
318.29
ų
Cell a
7.6638
Å
Cell b
7.6639
Å
Cell c
7.6638
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.15 6.2575 5.7 (0,1,0)
14.15 6.2575 5.7 (1,1,1)
14.15 6.2575 5.7 (0,0,1)
14.15 6.2575 5.7 (1,0,0)
23.21 3.8319 68.1 (1,2,1)
23.21 3.8319 68.1 (1,1,2)
23.21 3.8319 68.1 (1,-1,0)
23.21 3.8319 68.1 (1,0,-1)
23.21 3.8319 68.1 (0,1,-1)
23.21 3.8319 68.1 (2,1,1)
27.29 3.2679 66.7 (0,2,1)
27.29 3.2679 33.3 (0,1,2)
27.29 3.2679 33.3 (1,-1,-1)
27.29 3.2679 33.3 (1,2,0)
27.29 3.2679 33.3 (2,2,1)
27.29 3.2679 33.3 (1,-1,1)
27.29 3.2679 100.0 (1,1,-1)
27.29 3.2679 33.3 (2,1,0)
27.29 3.2679 33.3 (2,0,1)
28.53 3.1288 34.5 (0,2,0)
28.53 3.1288 34.5 (2,2,2)
28.53 3.1287 34.5 (0,0,2)
28.53 3.1287 34.5 (2,0,0)
33.06 2.7096 26.1 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.72204
eV/atom
Energy/atom
-5.52195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2274
eV/atom
Volume/atom
22.73
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
11.9855
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.037660
μB/ų

Elastic Properties

KVRH
67.353
GPa
GVRH
24.062
GPa
Young's Modulus E
64.505
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.799
Vickers Hardness Est.
0.856
GPa
Ductility
Brittle
Anisotropy
0.441
Lame λ
51.312
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
5.2622
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.051%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3984
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.417
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4410
Homogeneous Poisson ν
0.3400
Debye Temperature
288.3
K
Sound Velocity
2,164.8
m/s
Homogeneity
0.3400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5602
Reference Citation

The crystal structure and related material properties of Cr2HgSe4 were obtained from the Materials Project database (MP-ID: mp-5602, 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_Cr2HgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66379584
_cell_length_b   7.66385562
_cell_length_c   7.66384197
_cell_angle_alpha   59.99961430
_cell_angle_beta   60.00012736
_cell_angle_gamma   60.00012672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2HgSe4
_chemical_formula_sum   'Cr4 Hg2 Se8'
_cell_volume   318.28952966
_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
  Cr  Cr0  1  0.12500933  0.12500322  0.12500231  1.0
  Cr  Cr1  1  0.62497718  0.12500653  0.12500906  1.0
  Cr  Cr2  1  0.12500473  0.62498908  0.12500314  1.0
  Cr  Cr3  1  0.12500068  0.12500384  0.62499126  1.0
  Hg  Hg4  1  0.50001322  0.49999449  0.49999226  1.0
  Hg  Hg5  1  0.75000456  0.74999918  0.74999602  1.0
  Se  Se6  1  0.35952266  0.35954812  0.35956034  1.0
  Se  Se7  1  0.92138369  0.35953840  0.35952994  1.0
  Se  Se8  1  0.89042758  0.89042012  0.89041823  1.0
  Se  Se9  1  0.35953263  0.35955834  0.92136560  1.0
  Se  Se10  1  0.35952320  0.92136384  0.35956711  1.0
  Se  Se11  1  0.89043244  0.89042286  0.32872367  1.0
  Se  Se12  1  0.89043063  0.32873070  0.89042014  1.0
  Se  Se13  1  0.32873747  0.89042229  0.89042093  1.0
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