Er4HfIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292307 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Er4HfIr3

MP-ID

mp-3292307

Elements

Sites

Density

13.4126

g/cm³

Volume

705.28

Å³

Cell a

10.6803

Cell b

10.6803

Cell c

6.1830

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

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
16.60	5.3401	15.0	(2,0,0)
23.54	3.7799	29.3	(2,1,1)
23.56	3.7760	4.3	(2,2,0)
28.88	3.0915	3.8	(0,0,2)
30.09	2.9696	11.7	(1,0,2)
30.15	2.9640	75.2	(3,1,1)
33.49	2.6755	21.5	(2,0,2)
33.55	2.6714	97.2	(3,2,1)
34.56	2.5953	84.3	(2,1,2)
35.67	2.5174	9.3	(3,3,0)
37.60	2.3921	5.5	(2,2,2)
37.65	2.3892	75.5	(4,1,1)
37.67	2.3882	100.0	(4,2,0)
38.57	2.3342	35.7	(3,0,2)
39.52	2.2804	52.7	(3,1,2)
40.49	2.2278	23.8	(4,2,1)
42.25	2.1388	23.5	(3,2,2)
43.19	2.0946	8.9	(5,1,0)
44.85	2.0207	34.7	(4,0,2)
44.90	2.0190	3.9	(4,3,1)
45.69	1.9855	1.4	(4,1,2)
46.52	1.9521	2.5	(3,3,2)
48.08	1.8923	39.3	(2,1,3)
48.15	1.8899	2.4	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.97561

eV/atom

Energy/atom

-43.21702

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.2170

eV/atom

Volume/atom

22.04

Å³

c/a Ratio

0.5789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0680

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

1.7652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4593

smaller = more stable mixing

VEC

9.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Related Tasks

Related computation task IDs (1)

aaahfihf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292307

Reference Citation

The crystal structure and related material properties of Er4HfIr3 were obtained from the Materials Project database (MP-ID: mp-3292307, 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_Er4HfIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68025722
_cell_length_b   10.68025722
_cell_length_c   6.18296132
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4HfIr3
_chemical_formula_sum   'Er16 Hf4 Ir12'
_cell_volume   705.27737873
_cell_formula_units_Z   4
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  0.28916066  0.08601750  0.37532917  1.0
  Er  Er1  1  0.28916066  0.91398250  0.87532917  1.0
  Er  Er2  1  0.71083934  0.08601750  0.87532917  1.0
  Er  Er3  1  0.71083934  0.91398250  0.37532917  1.0
  Er  Er4  1  0.58601750  0.78916066  0.87532917  1.0
  Er  Er5  1  0.58601750  0.21083934  0.37532917  1.0
  Er  Er6  1  0.41398250  0.78916066  0.37532917  1.0
  Er  Er7  1  0.41398250  0.21083934  0.87532917  1.0
  Er  Er8  1  0.21083934  0.41398250  0.62467083  1.0
  Er  Er9  1  0.21083934  0.58601750  0.12467083  1.0
  Er  Er10  1  0.78916066  0.41398250  0.12467083  1.0
  Er  Er11  1  0.78916066  0.58601750  0.62467083  1.0
  Er  Er12  1  0.91398250  0.71083934  0.12467083  1.0
  Er  Er13  1  0.91398250  0.28916066  0.62467083  1.0
  Er  Er14  1  0.08601750  0.71083934  0.62467083  1.0
  Er  Er15  1  0.08601750  0.28916066  0.12467083  1.0
  Hf  Hf16  1  0.00000000  0.00000000  0.50000000  1.0
  Hf  Hf17  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf18  1  0.50000000  0.50000000  0.00000000  1.0
  Hf  Hf19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85585457  0.14414543  0.25000000  1.0
  Ir  Ir21  1  0.85585457  0.85585457  0.75000000  1.0
  Ir  Ir22  1  0.14414543  0.14414543  0.75000000  1.0
  Ir  Ir23  1  0.14414543  0.85585457  0.25000000  1.0
  Ir  Ir24  1  0.64414543  0.35585457  0.75000000  1.0
  Ir  Ir25  1  0.64414543  0.64414543  0.25000000  1.0
  Ir  Ir26  1  0.35585457  0.35585457  0.25000000  1.0
  Ir  Ir27  1  0.35585457  0.64414543  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12105039  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62105039  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87894961  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37894961  1.0

Get direct link