Ba2YbAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251958 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Ba2YbAs2

MP-ID

mp-3251958

Elements

Sites

Density

5.5216

g/cm³

Volume

359.40

Å³

Cell a

4.7725

Cell b

8.3620

Cell c

9.3165

α Angle

90.00

β Angle

75.16

γ Angle

90.00

Space Group

Cmc2_1

Point Group

mm2

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
9.82	9.0058	22.9	(0,0,1)
14.45	6.1278	39.4	(0,1,1)
21.25	4.1810	6.5	(0,2,0)
22.01	4.0394	8.5	(1,1,0)
22.01	4.0394	8.5	(1,1,1)
22.43	3.9646	11.2	(0,1,2)
23.46	3.7923	31.1	(0,2,1)
23.82	3.7360	4.0	(1,0,-1)
23.82	3.7360	4.0	(1,0,2)
26.12	3.4110	100.0	(1,1,-1)
28.82	3.0980	46.4	(1,2,0)
29.15	3.0639	20.0	(0,2,2)
29.76	3.0019	3.2	(0,0,3)
31.11	2.8752	34.5	(1,0,-2)
31.11	2.8752	34.5	(1,0,3)
31.67	2.8254	20.0	(0,1,3)
32.13	2.7858	56.3	(1,2,-1)
32.94	2.7190	12.1	(1,1,-2)
32.94	2.7190	12.1	(1,1,3)
33.66	2.6627	44.0	(0,3,1)
36.86	2.4385	5.0	(0,2,3)
37.70	2.3863	46.2	(2,0,1)
37.71	2.3857	13.1	(1,3,0)
37.97	2.3700	13.5	(0,3,2)

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Energy Properties

Formation Energy/atom

-1.18389

eV/atom

Energy/atom

-24.97261

eV/atom

Energy above Hull

0.1566

eV/atom

Uncorrected Energy

-24.9726

eV/atom

Volume/atom

35.94

Å³

c/a Ratio

1.9521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.886%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6026

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.283

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.400

Related Tasks

Related computation task IDs (1)

aaahdapi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251958

Reference Citation

The crystal structure and related material properties of Ba2YbAs2 were obtained from the Materials Project database (MP-ID: mp-3251958, 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_Ba2YbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77251298
_cell_length_b   8.36200975
_cell_length_c   9.31654067
_cell_angle_alpha   90.00000000
_cell_angle_beta   75.15938633
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YbAs2
_chemical_formula_sum   'Ba4 Yb2 As4'
_cell_volume   359.40007741
_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
  Ba  Ba0  1  0.45684376  0.27169943  0.08631247  1.0
  Ba  Ba1  1  0.29609457  0.61049698  0.40781186  1.0
  Ba  Ba2  1  0.70390543  0.11049798  0.59218814  1.0
  Ba  Ba3  1  0.54315524  0.77169943  0.91368653  1.0
  Yb  Yb4  1  0.90723029  0.91431535  0.18553942  1.0
  Yb  Yb5  1  0.09276871  0.41431535  0.81446058  1.0
  As  As6  1  0.94281337  0.56969201  0.11437227  1.0
  As  As7  1  0.32753289  0.99977522  0.34493322  1.0
  As  As8  1  0.67246611  0.49977522  0.65506678  1.0
  As  As9  1  0.05718563  0.06969201  0.88562773  1.0

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