Er4Ga20Tc5Au

High-Entropy Materials HEA

MP-ID: mp-3292745 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Er4Ga20Tc5Au

MP-ID

mp-3292745

Elements

Sites

Density

9.0262

g/cm³

Volume

506.00

Å³

Cell a

8.9400

Cell b

8.9400

Cell c

6.3310

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

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
9.89	8.9400	1.9	(1,0,0)
13.99	6.3310	2.4	(0,0,1)
14.01	6.3215	2.1	(1,1,0)
17.16	5.1667	1.6	(1,0,1)
19.85	4.4734	14.8	(1,1,1)
19.86	4.4700	4.2	(2,0,0)
22.24	3.9981	36.5	(2,1,0)
26.36	3.3805	18.0	(2,1,1)
28.23	3.1608	4.5	(2,2,0)
29.94	2.9840	1.1	(1,0,2)
31.61	2.8305	1.5	(1,1,2)
31.64	2.8279	24.2	(2,2,1)
31.65	2.8271	1.2	(3,1,0)
34.73	2.5833	19.1	(2,0,2)
34.75	2.5814	33.4	(3,1,1)
36.19	2.4818	98.5	(2,1,2)
36.23	2.4795	6.7	(3,2,0)
39.01	2.3088	4.9	(3,2,1)
40.32	2.2367	45.1	(2,2,2)
40.36	2.2350	10.4	(4,0,0)
41.65	2.1683	100.0	(4,1,0)
42.85	2.1103	21.3	(0,0,3)
42.89	2.1086	99.9	(3,1,2)
42.92	2.1072	26.8	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.49150

eV/atom

Energy/atom

-18.65702

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6570

eV/atom

Volume/atom

16.87

Å³

c/a Ratio

0.7082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1835

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9510

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9063

J/mol·K

Ω Parameter

3.6532

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2472

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292745

Reference Citation

The crystal structure and related material properties of Er4Ga20Tc5Au were obtained from the Materials Project database (MP-ID: mp-3292745, 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_Er4Ga20Tc5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94000043
_cell_length_b   8.94000043
_cell_length_c   6.33101104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Ga20Tc5Au
_chemical_formula_sum   'Er4 Ga20 Tc5 Au1'
_cell_volume   505.99724293
_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  0.67911727  0.18658990  0.00000000  1.0
  Er  Er1  1  0.32088273  0.81341010  0.00000000  1.0
  Er  Er2  1  0.81341010  0.67911727  0.00000000  1.0
  Er  Er3  1  0.18658990  0.32088273  0.00000000  1.0
  Ga  Ga4  1  0.93619027  0.21378010  0.29754108  1.0
  Ga  Ga5  1  0.70463454  0.44107409  0.29414362  1.0
  Ga  Ga6  1  0.50000000  0.00000000  0.28607021  1.0
  Ga  Ga7  1  0.55892591  0.70463454  0.70585638  1.0
  Ga  Ga8  1  0.29536546  0.55892591  0.70585638  1.0
  Ga  Ga9  1  0.78621990  0.93619027  0.29754108  1.0
  Ga  Ga10  1  0.93619027  0.21378010  0.70245892  1.0
  Ga  Ga11  1  0.29536546  0.55892591  0.29414362  1.0
  Ga  Ga12  1  0.06380973  0.78621990  0.29754108  1.0
  Ga  Ga13  1  0.70463454  0.44107409  0.70585638  1.0
  Ga  Ga14  1  0.44107409  0.29536546  0.70585638  1.0
  Ga  Ga15  1  0.06380973  0.78621990  0.70245892  1.0
  Ga  Ga16  1  0.21378010  0.06380973  0.70245892  1.0
  Ga  Ga17  1  0.78621990  0.93619027  0.70245892  1.0
  Ga  Ga18  1  0.21378010  0.06380973  0.29754108  1.0
  Ga  Ga19  1  0.00000000  0.50000000  0.71392979  1.0
  Ga  Ga20  1  0.00000000  0.50000000  0.28607021  1.0
  Ga  Ga21  1  0.55892591  0.70463454  0.29414362  1.0
  Ga  Ga22  1  0.44107409  0.29536546  0.29414362  1.0
  Ga  Ga23  1  0.50000000  0.00000000  0.71392979  1.0
  Tc  Tc24  1  0.68061676  0.17591032  0.50000000  1.0
  Tc  Tc25  1  0.82408968  0.68061676  0.50000000  1.0
  Tc  Tc26  1  0.17591032  0.31938324  0.50000000  1.0
  Tc  Tc27  1  0.31938324  0.82408968  0.50000000  1.0
  Tc  Tc28  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au29  1  0.00000000  0.00000000  0.00000000  1.0

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