BaIn4Ir

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639150 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

BaIn4Ir

MP-ID

mp-639150

Elements

Sites

Density

8.4560

g/cm³

Volume

309.81

Å³

Cell a

4.4442

Cell b

8.0225

Cell c

8.6895

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
11.03	8.0225	33.9	(0,1,0)
15.03	5.8945	39.9	(0,1,1)
19.98	4.4442	3.5	(1,0,0)
20.44	4.3447	13.6	(0,0,2)
22.16	4.0113	2.6	(0,2,0)
22.88	3.8875	1.6	(1,1,0)
24.44	3.6419	12.2	(0,2,1)
25.09	3.5486	1.2	(1,1,1)
28.74	3.1067	22.3	(1,0,2)
30.01	2.9777	6.2	(1,2,0)
30.86	2.8971	59.1	(1,1,2)
31.77	2.8169	100.0	(1,2,1)
32.88	2.7244	8.1	(0,1,3)
33.51	2.6742	7.3	(0,3,0)
35.11	2.5559	27.5	(0,3,1)
36.58	2.4562	77.9	(1,2,2)
38.33	2.3483	19.3	(0,2,3)
38.77	2.3227	44.2	(1,1,3)
39.32	2.2913	10.7	(1,3,0)
39.57	2.2774	15.0	(0,3,2)
40.60	2.2221	49.8	(2,0,0)
41.57	2.1724	19.4	(0,0,4)
42.20	2.1415	2.7	(2,1,0)
43.14	2.0969	6.3	(0,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.34201

eV/atom

Energy/atom

-3.97436

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-28.6619

eV/atom

Volume/atom

25.82

Å³

c/a Ratio

1.9553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.4168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3941

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfwp aaadtfyo aaaeknxa aaaetvvu aaafdbmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639150

Reference Citation

The crystal structure and related material properties of BaIn4Ir were obtained from the Materials Project database (MP-ID: mp-639150, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaIn4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44414838
_cell_length_b   8.02250059
_cell_length_c   8.68945625
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn4Ir
_chemical_formula_sum   'Ba2 In8 Ir2'
_cell_volume   309.80677386
_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  0.00000000  0.60653276  0.25000000  1.0
  Ba  Ba1  1  0.00000000  0.39346724  0.75000000  1.0
  In  In2  1  0.50000000  0.94554667  0.25000000  1.0
  In  In3  1  0.50000000  0.05445333  0.75000000  1.0
  In  In4  1  0.50000000  0.70419533  0.57039750  1.0
  In  In5  1  0.50000000  0.29580467  0.42960250  1.0
  In  In6  1  0.00000000  -0.00000000  -0.00000000  1.0
  In  In7  1  0.50000000  0.70419533  0.92960250  1.0
  In  In8  1  0.50000000  0.29580467  0.07039750  1.0
  In  In9  1  0.00000000  -0.00000000  0.50000000  1.0
  Ir  Ir10  1  0.00000000  0.81800844  0.75000000  1.0
  Ir  Ir11  1  -0.00000000  0.18199156  0.25000000  1.0

Get direct link