HoEr2(Ga2Ni3)3

High-Entropy Materials HEA

MP-ID: mp-3296652 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

HoEr2(Ga2Ni3)3

MP-ID

mp-3296652

Elements

Sites

Density

9.1619

g/cm³

Volume

262.08

Å³

Cell a

8.6570

Cell b

8.6570

Cell c

4.0380

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.80	7.4972	1.1	(1,0,-1,0)
20.52	4.3285	7.1	(2,-1,-1,0)
23.74	3.7486	1.7	(2,0,-2,0)
25.05	3.5552	19.9	(1,0,-1,1)
30.27	2.9527	11.1	(2,-1,-1,1)
31.57	2.8337	2.7	(3,-1,-2,0)
32.59	2.7473	72.2	(2,0,-2,1)
35.94	2.4991	40.9	(3,0,-3,0)
38.82	2.3195	100.0	(3,-1,-2,1)
41.73	2.1643	57.8	(4,-2,-2,0)
42.54	2.1250	42.7	(3,0,-3,1)
42.54	2.1250	21.3	(3,-3,0,1)
43.52	2.0794	2.7	(4,-1,-3,0)
44.89	2.0190	49.7	(0,0,0,2)
47.67	1.9076	9.2	(2,2,-4,1)
47.67	1.9076	18.3	(4,-2,-2,1)
48.57	1.8743	8.0	(4,0,-4,0)
49.29	1.8487	5.7	(4,-1,-3,1)
49.84	1.8298	1.7	(2,-1,-1,2)
53.26	1.7200	3.0	(3,2,-5,0)
53.26	1.7200	5.9	(5,-2,-3,0)
55.92	1.6443	1.1	(3,-1,-2,2)
56.23	1.6360	4.7	(5,-1,-4,0)
56.23	1.6360	2.3	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.57881

eV/atom

Energy/atom

-15.98016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9802

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

0.4665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.8790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2402

smaller = more stable mixing

VEC

7.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296652

Reference Citation

The crystal structure and related material properties of HoEr2(Ga2Ni3)3 were obtained from the Materials Project database (MP-ID: mp-3296652, 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_HoEr2(Ga2Ni3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65704079
_cell_length_b   8.65704076
_cell_length_c   4.03804346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr2(Ga2Ni3)3
_chemical_formula_sum   'Ho1 Er2 Ga6 Ni9'
_cell_volume   262.08404245
_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
  Ho  Ho0  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er2  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.47858716  0.47866373  0.00000000  1.0
  Ga  Ga4  1  0.52133627  0.99992344  0.00000000  1.0
  Ga  Ga5  1  0.00007656  0.52141284  0.00000000  1.0
  Ga  Ga6  1  0.72894472  0.72908797  0.50000000  1.0
  Ga  Ga7  1  0.27091203  0.99985675  0.50000000  1.0
  Ga  Ga8  1  0.00014325  0.27105528  0.50000000  1.0
  Ni  Ni9  1  0.82754761  0.20075004  0.00000000  1.0
  Ni  Ni10  1  0.79924996  0.62679757  0.00000000  1.0
  Ni  Ni11  1  0.37320243  0.17245239  0.00000000  1.0
  Ni  Ni12  1  0.20108778  0.82716106  0.00000000  1.0
  Ni  Ni13  1  0.62607329  0.79891222  0.00000000  1.0
  Ni  Ni14  1  0.17283894  0.37392671  0.00000000  1.0
  Ni  Ni15  1  0.29172003  0.29188532  0.50000000  1.0
  Ni  Ni16  1  0.70811468  0.99983471  0.50000000  1.0
  Ni  Ni17  1  0.00016529  0.70827997  0.50000000  1.0

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