Ba2Li5AgP5

High-Entropy Materials HEA

MP-ID: mp-3295141 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Ba2Li5AgP5

MP-ID

mp-3295141

Elements

Sites

Density

3.7089

g/cm³

Volume

256.14

Å³

Cell a

4.4331

Cell b

4.4331

Cell c

13.4054

α Angle

99.52

β Angle

99.52

γ Angle

90.00

Space Group

I-4m2

Point Group

-42m

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
6.78	13.0337	100.0	(0,0,1)
13.59	6.5169	11.5	(0,0,2)
20.32	4.3703	8.4	(0,1,-1)
20.32	4.3703	25.2	(1,0,0)
20.44	4.3446	2.3	(0,0,3)
22.52	3.9488	19.6	(1,0,-2)
22.52	3.9488	6.5	(1,0,1)
26.39	3.3772	4.0	(0,1,-3)
26.39	3.3772	4.0	(1,0,-3)
27.37	3.2584	10.8	(0,0,4)
28.47	3.1346	22.3	(1,-1,0)
31.37	2.8514	12.8	(0,1,-4)
31.37	2.8514	38.4	(1,0,-4)
31.67	2.8249	58.1	(1,1,-3)
34.40	2.6068	5.3	(0,0,5)
35.31	2.5421	34.3	(1,1,-4)
37.08	2.4247	5.5	(1,0,-5)
37.08	2.4247	1.8	(1,0,4)
40.71	2.2165	16.0	(0,2,-1)
40.71	2.2165	16.0	(2,0,-1)
41.32	2.1852	3.0	(0,2,-2)
41.32	2.1852	3.0	(2,0,-2)
43.11	2.0985	1.3	(0,2,-3)
43.29	2.0899	5.9	(1,0,-6)

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Energy Properties

Formation Energy/atom

-0.83918

eV/atom

Energy/atom

-10.93910

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9391

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

3.0240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.385

Element Family

Alkali-AlkEarth

Solute Fraction

0.615

Interstitial Fraction

0.385

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2203

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1454

J/mol·K

Ω Parameter

0.0791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5988

smaller = more stable mixing

VEC

3.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8802

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295141

Reference Citation

The crystal structure and related material properties of Ba2Li5AgP5 were obtained from the Materials Project database (MP-ID: mp-3295141, 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_Ba2Li5AgP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43305476
_cell_length_b   4.43305634
_cell_length_c   13.40538733
_cell_angle_alpha   99.51734465
_cell_angle_beta   99.51735003
_cell_angle_gamma   90.00000134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Li5AgP5
_chemical_formula_sum   'Ba2 Li5 Ag1 P5'
_cell_volume   256.13883247
_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  0.64496151  0.64496151  0.28992302  1.0
  Ba  Ba1  1  0.35503849  0.35503849  0.71007698  1.0
  Li  Li2  1  0.95180784  0.45180784  0.90361669  1.0
  Li  Li3  1  0.45169322  0.95169322  0.90338744  1.0
  Li  Li4  1  0.04830678  0.54830678  0.09661256  1.0
  Li  Li5  1  0.54819216  0.04819216  0.09638331  1.0
  Li  Li6  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag7  1  0.75000000  0.25000000  0.50000000  1.0
  P  P8  1  0.50000000  0.50000000  0.00000000  1.0
  P  P9  1  0.88952409  0.88952409  0.77904818  1.0
  P  P10  1  0.11047591  0.11047591  0.22095182  1.0
  P  P11  1  0.80449635  0.80449635  0.60899170  1.0
  P  P12  1  0.19550365  0.19550365  0.39100830  1.0

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