Hg2Br2N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078929 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hg2Br2N

MP-ID

mp-1078929

Elements

Sites

Density

6.7926

g/cm³

Volume

281.13

Å³

Cell a

7.2082

Cell b

7.2082

Cell c

6.2478

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
14.18	6.2478	13.2	(0,0,0,1)
20.11	4.4160	49.1	(1,0,-1,1)
24.70	3.6041	8.0	(2,-1,-1,0)
28.57	3.1239	51.9	(0,0,0,2)
28.59	3.1219	15.3	(2,-1,-1,1)
28.60	3.1212	100.0	(2,0,-2,0)
32.06	2.7922	28.4	(2,0,-2,1)
38.12	2.3606	5.0	(2,-1,-1,2)
38.14	2.3594	1.2	(3,-1,-2,0)
40.87	2.2080	78.1	(2,0,-2,2)
40.88	2.2073	20.8	(3,-1,-2,1)
43.49	2.0808	3.8	(3,0,-3,0)
45.94	1.9756	6.1	(1,0,-1,3)
45.97	1.9742	16.8	(3,0,-3,1)
48.34	1.8828	1.2	(3,-1,-2,2)
50.62	1.8032	3.4	(2,-1,-1,3)
50.66	1.8020	16.7	(4,-2,-2,0)
52.85	1.7324	7.2	(2,0,-2,3)
52.87	1.7318	4.2	(3,0,-3,2)
52.88	1.7315	16.8	(4,-2,-2,1)
55.04	1.6685	5.8	(4,-1,-3,1)
59.15	1.5620	6.7	(0,0,0,4)
59.17	1.5614	7.1	(3,-1,-2,3)
59.19	1.5610	20.9	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.19855

eV/atom

Energy/atom

-2.24775

eV/atom

Energy above Hull

0.7498

eV/atom

Uncorrected Energy

-2.1756

eV/atom

Volume/atom

28.11

Å³

c/a Ratio

0.8668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.1229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4842

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.215

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.400

Related Tasks

Related computation task IDs (5)

aaadmzpr aaadsofa aaaefjwi aaaetxgd aaafiyde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078929

Reference Citation

The crystal structure and related material properties of Hg2Br2N were obtained from the Materials Project database (MP-ID: mp-1078929, 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_Hg2Br2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20815582
_cell_length_b   7.20815582
_cell_length_c   6.24782300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Br2N
_chemical_formula_sum   'Hg4 Br4 N2'
_cell_volume   281.13032125
_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
  Hg  Hg0  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg1  1  0.49783900  0.00000000  0.00000000  1.0
  Hg  Hg2  1  0.50216100  0.50216100  0.00000000  1.0
  Hg  Hg3  1  0.00000000  0.49783900  0.00000000  1.0
  Br  Br4  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br5  1  0.36538200  0.00000000  0.50000000  1.0
  Br  Br6  1  0.63461800  0.63461800  0.50000000  1.0
  Br  Br7  1  0.00000000  0.36538200  0.50000000  1.0
  N  N8  1  0.66666700  0.33333300  0.00000000  1.0
  N  N9  1  0.33333300  0.66666700  0.00000000  1.0

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