HgP2Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631293 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HgP2Se

MP-ID

mp-631293

Elements

Sites

Density

7.4352

g/cm³

Volume

76.27

Å³

Cell a

4.7602

Cell b

4.7602

Cell c

4.7602

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
22.88	3.8866	61.8	(1,0,0)
26.48	3.3659	15.4	(1,1,0)
37.80	2.3801	100.0	(2,1,1)
44.64	2.0297	34.6	(1,1,-1)
46.74	1.9433	4.8	(2,0,0)
54.53	1.6830	17.2	(2,2,0)
59.89	1.5444	14.8	(3,2,2)
61.61	1.5053	6.5	(3,2,1)
68.25	1.3741	35.2	(3,3,2)
73.03	1.2956	11.1	(3,3,3)
80.75	1.1900	11.3	(4,2,2)
85.30	1.1379	11.5	(4,3,2)
86.80	1.1220	3.4	(4,1,1)

Get direct link

Energy Properties

Formation Energy/atom

0.73541

eV/atom

Energy/atom

-19.68547

eV/atom

Energy above Hull

0.8539

eV/atom

Uncorrected Energy

-2.9056

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.118%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1990

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.882

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (5)

aaaddccf aaadmems aaadutew aaaetibf aaafizut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631293

Reference Citation

The crystal structure and related material properties of HgP2Se were obtained from the Materials Project database (MP-ID: mp-631293, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HgP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76014810
_cell_length_b   4.76014810
_cell_length_c   4.76014810
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP2Se
_chemical_formula_sum   'Hg1 P2 Se1'
_cell_volume   76.26870924
_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
  Hg  Hg0  1  0.50000000  0.50000000  0.50000000  1.0
  P  P1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.25000000  0.25000000  0.25000000  1.0
  Se  Se3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link