ErHf(Al3Co)3

High-Entropy Materials HEA

MP-ID: mp-3296260 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ErHf(Al3Co)3

MP-ID

mp-3296260

Elements

Sites

Density

6.1460

g/cm³

Volume

413.59

Å³

Cell a

7.2592

Cell b

7.2372

Cell c

9.0281

α Angle

90.00

β Angle

90.00

γ Angle

119.31

Space Group

P2_1/m

Point Group

2/m

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
13.99	6.3299	22.3	(1,0,0)
14.03	6.3108	12.6	(0,1,0)
14.16	6.2551	40.3	(1,-1,0)
17.11	5.1829	52.6	(1,0,1)
17.14	5.1724	63.6	(0,1,1)
19.67	4.5141	20.4	(0,0,2)
24.22	3.6753	11.4	(1,0,2)
24.24	3.6715	8.2	(0,1,2)
24.32	3.6604	21.3	(1,-1,2)
26.26	3.3934	89.0	(1,1,1)
26.47	3.3673	92.1	(2,-1,1)
26.54	3.3587	92.4	(1,-2,1)
28.20	3.1650	3.7	(2,0,0)
28.28	3.1554	3.4	(0,2,0)
28.54	3.1276	30.5	(2,-2,0)
29.92	2.9867	18.8	(2,0,1)
30.00	2.9787	19.9	(0,2,1)
31.46	2.8438	65.4	(1,1,2)
31.63	2.8285	60.5	(2,-1,2)
31.69	2.8233	60.7	(1,-2,2)
32.96	2.7179	15.2	(1,0,3)
32.98	2.7163	16.9	(0,1,3)
34.61	2.5915	8.0	(2,0,2)
34.69	2.5862	6.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.54501

eV/atom

Energy/atom

-13.35704

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3570

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

1.2437

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.5289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1794

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfodg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296260

Reference Citation

The crystal structure and related material properties of ErHf(Al3Co)3 were obtained from the Materials Project database (MP-ID: mp-3296260, 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_ErHf(Al3Co)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25916119
_cell_length_b   7.23723113
_cell_length_c   9.02811726
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.30926590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErHf(Al3Co)3
_chemical_formula_sum   'Er2 Hf2 Al18 Co6'
_cell_volume   413.58772106
_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
  Er  Er0  1  0.67280626  0.99095065  0.75000000  1.0
  Er  Er1  1  0.32719374  0.00904935  0.25000000  1.0
  Hf  Hf2  1  0.99194295  0.67275218  0.75000000  1.0
  Hf  Hf3  1  0.00805705  0.32724782  0.25000000  1.0
  Al  Al4  1  0.12350879  0.12075297  0.75000000  1.0
  Al  Al5  1  0.87649121  0.87924703  0.25000000  1.0
  Al  Al6  1  0.99616488  0.33715462  0.57147383  1.0
  Al  Al7  1  0.00383512  0.66284538  0.42852617  1.0
  Al  Al8  1  0.00383512  0.66284538  0.07147383  1.0
  Al  Al9  1  0.33313353  0.99502216  0.92613824  1.0
  Al  Al10  1  0.99616488  0.33715462  0.92852617  1.0
  Al  Al11  1  0.66686647  0.00497784  0.07386176  1.0
  Al  Al12  1  0.66686647  0.00497784  0.42613824  1.0
  Al  Al13  1  0.33313353  0.99502216  0.57386176  1.0
  Al  Al14  1  0.32965657  0.33195937  0.04344007  1.0
  Al  Al15  1  0.67034343  0.66804063  0.95655993  1.0
  Al  Al16  1  0.67034343  0.66804063  0.54344007  1.0
  Al  Al17  1  0.32965657  0.33195937  0.45655993  1.0
  Al  Al18  1  0.33359822  0.55520951  0.75000000  1.0
  Al  Al19  1  0.66640178  0.44479049  0.25000000  1.0
  Al  Al20  1  0.56182900  0.34606068  0.75000000  1.0
  Al  Al21  1  0.43817100  0.65393932  0.25000000  1.0
  Co  Co22  1  0.67305477  0.32926278  0.49965394  1.0
  Co  Co23  1  0.32694523  0.67073722  0.50034606  1.0
  Co  Co24  1  0.32694523  0.67073722  0.99965394  1.0
  Co  Co25  1  0.67305477  0.32926278  0.00034606  1.0
  Co  Co26  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co27  1  0.00000000  0.00000000  0.00000000  1.0

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