Zr2HgN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201759 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2HgN

MP-ID

mp-3201759

Elements

Sites

Density

9.5174

g/cm³

Volume

138.55

Å³

Cell a

3.3246

Cell b

3.3246

Cell c

14.4741

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
12.23	7.2370	20.6	(0,0,0,2)
24.60	3.6185	8.6	(0,0,0,4)
31.06	2.8792	10.9	(1,0,-1,0)
31.06	2.8792	21.8	(1,-1,0,0)
31.69	2.8239	5.5	(1,0,-1,1)
31.69	2.8239	10.9	(1,-1,0,1)
33.50	2.6753	2.5	(1,0,-1,2)
33.50	2.6753	5.1	(1,-1,0,2)
36.34	2.4724	50.0	(1,0,-1,3)
36.34	2.4724	100.0	(1,-1,0,3)
37.27	2.4124	29.0	(0,0,0,6)
40.02	2.2530	1.2	(1,-1,0,4)
44.38	2.0414	2.3	(1,0,-1,5)
44.38	2.0414	4.6	(1,-1,0,5)
49.28	1.8491	23.5	(1,0,-1,6)
50.44	1.8093	1.3	(0,0,0,8)
54.65	1.6795	1.3	(1,0,-1,7)
54.65	1.6795	2.5	(1,-1,0,7)
55.26	1.6623	20.9	(2,-1,-1,0)
55.26	1.6623	10.5	(1,-2,1,0)
56.83	1.6201	2.5	(2,-1,-1,2)
56.83	1.6201	1.3	(1,-2,1,2)
61.38	1.5105	2.9	(2,-1,-1,4)
61.38	1.5105	1.5	(1,-2,1,4)

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Energy Properties

Formation Energy/atom

-1.16504

eV/atom

Energy/atom

-27.16407

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1641

eV/atom

Volume/atom

17.32

Å³

c/a Ratio

4.3536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.1062

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6994

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201759

Reference Citation

The crystal structure and related material properties of Zr2HgN were obtained from the Materials Project database (MP-ID: mp-3201759, 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…

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Raw CIF Data

# generated using pymatgen
data_Zr2HgN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32460619
_cell_length_b   3.32460527
_cell_length_c   14.47408686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgN
_chemical_formula_sum   'Zr4 Hg2 N2'
_cell_volume   138.54860256
_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
  Zr  Zr0  1  0.33333300  0.66666700  0.08341745  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.58341745  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.91658255  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.41658255  1.0
  Hg  Hg4  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg5  1  0.66666700  0.33333300  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  0.00000000  0.00000000  0.50000000  1.0

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