Ba2PtI

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202661 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ba2PtI

MP-ID

mp-3202661

Elements

Sites

Density

6.2108

g/cm³

Volume

159.52

Å³

Cell a

9.0280

Cell b

9.0280

Cell c

9.0280

α Angle

29.66

β Angle

29.66

γ Angle

29.66

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
10.26	8.6247	27.7	(1,1,1)
20.60	4.3124	3.0	(2,2,2)
23.26	3.8234	1.5	(1,0,1)
26.18	3.4034	100.0	(1,2,1)
26.18	3.4034	50.0	(2,1,1)
28.19	3.1659	1.2	(2,1,2)
31.11	2.8749	2.2	(3,3,3)
32.99	2.7154	10.3	(2,3,2)
32.99	2.7154	5.2	(3,2,2)
35.69	2.5155	34.9	(3,3,2)
35.69	2.5155	17.4	(3,2,3)
38.98	2.3107	37.7	(1,0,-1)
38.98	2.3107	18.8	(1,-1,0)
40.41	2.2320	3.3	(2,1,0)
40.41	2.2320	2.2	(1,0,2)
40.41	2.2320	1.1	(2,0,1)
41.56	2.1729	1.6	(3,4,3)
41.56	2.1729	3.2	(4,3,3)
41.90	2.1562	7.3	(4,4,4)
44.48	2.0367	1.3	(3,2,1)
44.69	2.0279	7.2	(4,4,3)
44.69	2.0279	3.6	(4,3,4)
47.56	1.9117	9.8	(2,2,0)
47.56	1.9117	9.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.26427

eV/atom

Energy/atom

-33.52566

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.5257

eV/atom

Volume/atom

39.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.299%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8013

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (1)

aaahafrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202661

Reference Citation

The crystal structure and related material properties of Ba2PtI were obtained from the Materials Project database (MP-ID: mp-3202661, 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_Ba2PtI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02798848
_cell_length_b   9.02798958
_cell_length_c   9.02798895
_cell_angle_alpha   29.65928150
_cell_angle_beta   29.65928463
_cell_angle_gamma   29.65927374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PtI
_chemical_formula_sum   'Ba2 Pt1 I1'
_cell_volume   159.51936964
_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  0.23342129  0.23342129  0.23342129  1.0
  Ba  Ba1  1  0.76657871  0.76657871  0.76657871  1.0
  Pt  Pt2  1  0.50000000  0.50000000  0.50000000  1.0
  I  I3  1  0.00000000  0.00000000  0.00000000  1.0

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