ErCdB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3249794 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

ErCdB4Ir5

MP-ID

mp-3249794

Elements

Sites

Density

14.2789

g/cm³

Volume

149.32

Å³

Cell a

7.4323

Cell b

6.3017

Cell c

5.5276

α Angle

77.54

β Angle

55.89

γ Angle

46.57

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.62	5.6743	6.7	(1,1,0)
18.48	4.8001	18.1	(1,0,1)
24.29	3.6647	5.7	(2,1,1)
30.18	2.9617	41.7	(2,1,0)
31.53	2.8372	23.0	(2,2,0)
32.67	2.7411	3.2	(0,1,1)
36.40	2.4682	1.9	(1,0,-1)
36.80	2.4424	49.1	(3,2,1)
37.47	2.4001	50.3	(2,0,2)
37.79	2.3803	100.0	(1,-1,0)
40.42	2.2316	22.8	(3,1,1)
40.82	2.2105	1.4	(3,1,2)
41.12	2.1950	2.7	(2,0,0)
44.21	2.0488	7.7	(3,2,0)
46.04	1.9713	28.8	(2,1,-1)
48.11	1.8915	1.8	(3,3,0)
49.76	1.8324	7.8	(4,2,2)
49.76	1.8324	7.8	(0,2,-2)
50.02	1.8235	7.4	(3,1,0)
50.02	1.8235	22.3	(1,1,-2)
50.55	1.8057	1.4	(2,-1,1)
50.55	1.8057	1.4	(2,1,3)
51.96	1.7598	2.4	(4,3,1)
52.15	1.7540	5.5	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.55586

eV/atom

Energy/atom

-31.93882

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9388

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

0.7437

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

2.0741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2827

smaller = more stable mixing

VEC

7.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249794

Reference Citation

The crystal structure and related material properties of ErCdB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3249794, 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_ErCdB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43231381
_cell_length_b   6.30172229
_cell_length_c   5.52762365
_cell_angle_alpha   77.54352955
_cell_angle_beta   55.88593501
_cell_angle_gamma   46.57053945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCdB4Ir5
_chemical_formula_sum   'Er1 Cd1 B4 Ir5'
_cell_volume   149.32038362
_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
  Er  Er0  1  0.36907434  0.36907334  0.63092566  1.0
  Cd  Cd1  1  0.64420840  0.64420740  0.35579160  1.0
  B  B2  1  0.28571789  0.97699307  0.02300593  1.0
  B  B3  1  0.02194847  0.70904465  0.29095335  1.0
  B  B4  1  0.97699407  0.28571589  0.71428211  1.0
  B  B5  1  0.70904665  0.02194747  0.97805153  1.0
  Ir  Ir6  1  0.99884185  0.99884185  0.00115815  1.0
  Ir  Ir7  1  0.49976959  0.49977059  0.00022941  1.0
  Ir  Ir8  1  0.24731507  0.24731607  0.25268493  1.0
  Ir  Ir9  1  0.99977059  0.99977059  0.50023041  1.0
  Ir  Ir10  1  0.74731607  0.74731507  0.75268493  1.0

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