Ag2BBr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631581 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ag2BBr

MP-ID

mp-631581

Elements

Sites

Density

6.8283

g/cm³

Volume

74.52

Å³

Cell a

4.7236

Cell b

4.7236

Cell c

4.7236

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
23.06	3.8568	13.4	(1,1,1)
26.69	3.3401	23.5	(1,1,0)
38.10	2.3618	100.0	(2,1,1)
45.01	2.0141	6.9	(2,2,1)
47.13	1.9284	6.6	(2,2,2)
54.98	1.6700	16.4	(2,2,0)
60.40	1.5325	2.9	(3,2,2)
62.14	1.4937	8.1	(3,2,1)
68.86	1.3636	32.5	(3,3,2)
73.69	1.2856	2.1	(3,3,3)
81.51	1.1809	10.2	(4,2,2)
86.12	1.1292	2.2	(4,3,2)
87.65	1.1134	3.9	(4,3,3)

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Energy Properties

Formation Energy/atom

0.96894

eV/atom

Energy/atom

-2.53161

eV/atom

Energy above Hull

1.2988

eV/atom

Uncorrected Energy

-2.3981

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

K_VRH

55.577

GPa

G_VRH

-80.417

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.897

Pugh Ratio K/G

-0.691

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

5.171

Lame λ

109.188

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 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

3.8887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.299%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4325

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.826

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Interstitial Alloy

Matrix Element

Ag · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.1710

Homogeneous Poisson ν

1.8970

Homogeneity

1.8970

Related Tasks

Related computation task IDs (5)

aaadnvfb aaaduqzu aaadyluq aaaesdtj aaafxeit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631581

Reference Citation

The crystal structure and related material properties of Ag2BBr were obtained from the Materials Project database (MP-ID: mp-631581, 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

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Raw CIF Data

# generated using pymatgen
data_Ag2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72358502
_cell_length_b   4.72358502
_cell_length_c   4.72358502
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2BBr
_chemical_formula_sum   'Ag2 B1 Br1'
_cell_volume   74.52469588
_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
  Ag  Ag0  1  0.75000000  0.75000000  0.75000000  1.0
  Ag  Ag1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0

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