Er4HfTi3Ir4

High-Entropy Materials HEA

MP-ID: mp-3294861 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er4HfTi3Ir4

MP-ID

mp-3294861

Elements

Sites

Density

12.0599

g/cm³

Volume

242.34

Å³

Cell a

4.3878

Cell b

6.8486

Cell c

8.0650

α Angle

89.33

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.97	8.0644	5.7	(0,0,1)
12.93	6.8481	4.1	(0,1,0)
17.08	5.1900	2.9	(0,1,-1)
20.24	4.3878	2.4	(1,0,0)
22.04	4.0322	1.6	(0,0,2)
23.08	3.8542	3.5	(1,0,1)
24.09	3.6945	3.6	(1,1,0)
25.50	3.4926	13.0	(0,1,2)
25.77	3.4569	21.7	(0,1,-2)
26.02	3.4241	3.3	(0,2,0)
26.47	3.3669	35.6	(1,1,1)
26.60	3.3508	22.8	(1,1,-1)
28.19	3.1651	2.5	(0,2,1)
30.10	2.9690	2.8	(1,0,2)
32.77	2.7326	44.1	(1,1,2)
32.99	2.7154	63.0	(1,1,-2)
33.19	2.6994	3.8	(1,2,0)
33.33	2.6881	1.3	(0,0,3)
34.15	2.6252	15.1	(0,2,2)
34.56	2.5950	30.7	(0,2,-2)
34.95	2.5670	100.0	(1,2,1)
35.16	2.5527	61.5	(1,2,-1)
35.74	2.5123	21.2	(0,1,3)
36.04	2.4923	10.5	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.88338

eV/atom

Energy/atom

-36.64204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6420

eV/atom

Volume/atom

20.19

Å³

c/a Ratio

1.8381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.0928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.678%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4123

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.602

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294861

Reference Citation

The crystal structure and related material properties of Er4HfTi3Ir4 were obtained from the Materials Project database (MP-ID: mp-3294861, 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…

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Raw CIF Data

# generated using pymatgen
data_Er4HfTi3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38774679
_cell_length_b   6.84861006
_cell_length_c   8.06497334
_cell_angle_alpha   89.32740460
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4HfTi3Ir4
_chemical_formula_sum   'Er4 Hf1 Ti3 Ir4'
_cell_volume   242.33548302
_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  0.25000000  0.98163133  0.31292722  1.0
  Er  Er1  1  0.25000000  0.48751302  0.18160937  1.0
  Er  Er2  1  0.75000000  0.00663117  0.68261332  1.0
  Er  Er3  1  0.75000000  0.52079572  0.82501258  1.0
  Hf  Hf4  1  0.25000000  0.35376932  0.57427237  1.0
  Ti  Ti5  1  0.25000000  0.86370585  0.93067482  1.0
  Ti  Ti6  1  0.75000000  0.63885859  0.42994168  1.0
  Ti  Ti7  1  0.75000000  0.14046068  0.06807173  1.0
  Ir  Ir8  1  0.25000000  0.22506857  0.91080781  1.0
  Ir  Ir9  1  0.25000000  0.72943084  0.59176875  1.0
  Ir  Ir10  1  0.75000000  0.77963673  0.09297092  1.0
  Ir  Ir11  1  0.75000000  0.27250117  0.39932944  1.0

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