Na2YbBr4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252093 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Na2YbBr4

MP-ID

mp-3252093

Elements

Sites

Density

4.2760

g/cm³

Volume

209.17

Å³

Cell a

7.2907

Cell b

7.2907

Cell c

4.1766

α Angle

90.00

β Angle

90.00

γ Angle

109.58

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
12.89	6.8692	96.9	(1,0,0)
14.87	5.9567	13.1	(1,-1,0)
21.13	4.2038	6.1	(1,1,0)
21.27	4.1766	5.7	(0,0,1)
24.80	3.5908	13.2	(2,-1,0)
24.95	3.5687	29.0	(1,0,1)
25.94	3.4346	2.8	(2,0,0)
25.94	3.4346	2.8	(0,2,0)
26.06	3.4198	6.0	(1,-1,1)
30.00	2.9784	50.3	(2,-2,0)
30.16	2.9629	100.0	(1,1,1)
32.83	2.7280	4.6	(2,1,0)
32.89	2.7228	7.9	(2,-1,1)
33.79	2.6528	7.0	(2,0,1)
36.99	2.4302	2.8	(3,-1,0)
37.07	2.4250	2.6	(2,-2,1)
39.30	2.2924	9.4	(3,-2,0)
39.35	2.2897	1.3	(3,0,0)
39.45	2.2840	17.3	(2,1,1)
43.03	2.1019	17.9	(2,2,0)
43.06	2.1005	36.4	(3,-1,1)
43.06	2.1005	36.4	(1,-3,1)
43.33	2.0883	18.5	(0,0,2)
45.12	2.0096	9.4	(3,-2,1)

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Energy Properties

Formation Energy/atom

-1.68970

eV/atom

Energy/atom

-15.50302

eV/atom

Energy above Hull

0.1645

eV/atom

Uncorrected Energy

-15.5030

eV/atom

Volume/atom

29.88

Å³

c/a Ratio

0.5729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9780

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.373

Family

Br-rich Multi-Component

Matrix Element

Br · 0.571

Related Tasks

Related computation task IDs (1)

aaahdaun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252093

Reference Citation

The crystal structure and related material properties of Na2YbBr4 were obtained from the Materials Project database (MP-ID: mp-3252093, 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_Na2YbBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29070002
_cell_length_b   7.29069957
_cell_length_c   4.17663276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.57752542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2YbBr4
_chemical_formula_sum   'Na2 Yb1 Br4'
_cell_volume   209.17160806
_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
  Na  Na0  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.50000000  0.00000000  0.50000000  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.76639398  0.76639398  0.50000000  1.0
  Br  Br4  1  0.23360602  0.23360602  0.50000000  1.0
  Br  Br5  1  0.23962809  0.76037191  0.00000000  1.0
  Br  Br6  1  0.76037191  0.23962809  0.00000000  1.0

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