Er2Al6(GaIr)3

高熵材料 HEA

MP-ID: mp-3293486 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er2Al6(GaIr)3

MP-ID

mp-3293486

Elements

Sites

Density

9.3043

g/cm³

Volume

457.68

Å³

Cell a

7.4579

Cell b

7.4579

Cell c

9.4800

α Angle

90.00

β Angle

90.00

γ Angle

119.77

Space Group

Cmcm

Point Group

mmm

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
13.68	6.4734	1.3	(0,1,-1,0)
13.68	6.4734	1.3	(1,0,-1,0)
13.73	6.4513	4.0	(1,-1,0,0)
16.58	5.3460	2.8	(0,1,-1,1)
16.58	5.3460	2.8	(1,0,-1,1)
18.72	4.7400	7.5	(0,0,0,2)
23.78	3.7417	50.1	(1,1,-2,0)
23.86	3.7289	48.2	(1,-2,1,0)
23.86	3.7289	48.2	(2,-1,-1,0)
25.59	3.4804	29.6	(1,1,-2,1)
25.67	3.4701	30.8	(1,-2,1,1)
25.67	3.4701	30.7	(2,-1,-1,1)
27.56	3.2367	1.3	(0,2,-2,0)
27.56	3.2367	1.3	(2,0,-2,0)
27.65	3.2257	7.3	(2,-2,0,0)
29.15	3.0631	11.2	(0,2,-2,1)
29.15	3.0631	11.2	(2,0,-2,1)
30.44	2.9369	96.1	(1,1,-2,2)
30.50	2.9307	97.3	(1,-2,1,2)
30.50	2.9307	97.3	(2,-1,-1,2)
33.53	2.6730	3.7	(0,2,-2,2)
33.53	2.6730	3.7	(2,0,-2,2)
33.61	2.6667	18.8	(2,-2,0,2)
36.69	2.4491	6.6	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.90472

eV/atom

Energy/atom

-22.30828

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3083

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

1.2711

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

1.8197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2986

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293486

Reference Citation

The crystal structure and related material properties of Er2Al6(GaIr)3 were obtained from the Materials Project database (MP-ID: mp-3293486, 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_Er2Al6(GaIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45787933
_cell_length_b   7.45789674
_cell_length_c   9.48001040
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.77309770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Al6(GaIr)3
_chemical_formula_sum   'Er4 Al12 Ga6 Ir6'
_cell_volume   457.67754867
_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  0.99834549  0.66964894  0.75000000  1.0
  Er  Er1  1  0.00165451  0.33035106  0.25000000  1.0
  Er  Er2  1  0.66964041  0.99832602  0.75000000  1.0
  Er  Er3  1  0.33035959  0.00167398  0.25000000  1.0
  Al  Al4  1  0.00268251  0.33419187  0.57199812  1.0
  Al  Al5  1  0.99731749  0.66580813  0.42800188  1.0
  Al  Al6  1  0.99731749  0.66580813  0.07199812  1.0
  Al  Al7  1  0.33419168  0.00268423  0.92800213  1.0
  Al  Al8  1  0.00268251  0.33419187  0.92800188  1.0
  Al  Al9  1  0.66580832  0.99731577  0.07199787  1.0
  Al  Al10  1  0.66580832  0.99731577  0.42800213  1.0
  Al  Al11  1  0.33419168  0.00268423  0.57199787  1.0
  Al  Al12  1  0.33499452  0.33499652  0.05946405  1.0
  Al  Al13  1  0.66500548  0.66500348  0.94053595  1.0
  Al  Al14  1  0.66500548  0.66500348  0.55946405  1.0
  Al  Al15  1  0.33499452  0.33499652  0.44053595  1.0
  Ga  Ga16  1  0.12795525  0.12795718  0.75000000  1.0
  Ga  Ga17  1  0.87204475  0.87204282  0.25000000  1.0
  Ga  Ga18  1  0.33776779  0.54680581  0.75000000  1.0
  Ga  Ga19  1  0.66223221  0.45319419  0.25000000  1.0
  Ga  Ga20  1  0.54679486  0.33776958  0.75000000  1.0
  Ga  Ga21  1  0.45320514  0.66223042  0.25000000  1.0
  Ir  Ir22  1  0.67181100  0.32818345  0.49999606  1.0
  Ir  Ir23  1  0.32818900  0.67181655  0.50000394  1.0
  Ir  Ir24  1  0.32818900  0.67181655  0.99999606  1.0
  Ir  Ir25  1  0.67181100  0.32818345  0.00000394  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.00000000  1.0

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