Ba2Li6As5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296010 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba2Li6As5

MP-ID

mp-3296010

Elements

Sites

Density

4.1220

g/cm³

Volume

278.33

Å³

Cell a

4.5257

Cell b

4.5257

Cell c

13.9607

α Angle

99.33

β Angle

99.33

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
6.50	13.5890	15.7	(0,0,1)
13.03	6.7945	41.6	(0,0,2)
19.60	4.5297	13.1	(0,0,3)
19.89	4.4643	2.6	(0,1,0)
19.89	4.4643	2.6	(1,0,0)
21.95	4.0486	1.0	(1,0,1)
26.23	3.3973	4.3	(0,0,4)
27.88	3.2002	100.0	(1,1,-1)
28.66	3.1150	3.3	(1,1,0)
30.33	2.9468	21.8	(0,1,3)
30.33	2.9468	65.4	(1,0,3)
30.89	2.8951	7.2	(1,1,1)
30.89	2.8951	21.7	(1,1,-3)
34.31	2.6137	4.2	(1,1,2)
34.31	2.6137	12.7	(1,-1,3)
35.75	2.5119	7.6	(1,0,4)
35.75	2.5119	2.5	(1,0,-5)
38.65	2.3294	1.7	(1,1,3)
38.65	2.3294	5.2	(1,-1,4)
39.84	2.2629	23.0	(0,2,-1)
39.84	2.2629	23.0	(2,0,-1)
41.65	2.1686	13.6	(1,0,5)
42.09	2.1469	4.6	(0,2,1)
42.09	2.1469	4.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.95072

eV/atom

Energy/atom

-11.78588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7859

eV/atom

Volume/atom

21.41

Å³

c/a Ratio

3.0847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Li · 0.462

Element Family

Alkali-AlkEarth

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.660%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5955

smaller = more stable mixing

VEC

1.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Li-rich Multi-Component

Matrix Element

Li · 0.462

Related Tasks

Related computation task IDs (1)

aaahfntq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296010

Reference Citation

The crystal structure and related material properties of Ba2Li6As5 were obtained from the Materials Project database (MP-ID: mp-3296010, 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_Ba2Li6As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52572610
_cell_length_b   4.52572676
_cell_length_c   13.96071754
_cell_angle_alpha   99.32810082
_cell_angle_beta   99.32810130
_cell_angle_gamma   89.99999425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Li6As5
_chemical_formula_sum   'Ba2 Li6 As5'
_cell_volume   278.33232801
_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
  Ba  Ba0  1  0.64532685  0.64532685  0.29065370  1.0
  Ba  Ba1  1  0.35467315  0.35467315  0.70934630  1.0
  Li  Li2  1  0.95176368  0.45176368  0.90352735  1.0
  Li  Li3  1  0.45176368  0.95176368  0.90352735  1.0
  Li  Li4  1  0.04823632  0.54823632  0.09647265  1.0
  Li  Li5  1  0.54823632  0.04823632  0.09647265  1.0
  Li  Li6  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li7  1  0.75000000  0.25000000  0.50000000  1.0
  As  As8  1  0.50000000  0.50000000  0.00000000  1.0
  As  As9  1  0.89323530  0.89323530  0.78646960  1.0
  As  As10  1  0.10676470  0.10676470  0.21353040  1.0
  As  As11  1  0.80238840  0.80238840  0.60477681  1.0
  As  As12  1  0.19761160  0.19761160  0.39522319  1.0

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