SrPr(GaAu)6

High-Entropy Materials HEA

MP-ID: mp-3295401 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

SrPr(GaAu)6

MP-ID

mp-3295401

Elements

Sites

Density

10.9828

g/cm³

Volume

276.48

Å³

Cell a

4.4913

Cell b

7.0445

Cell c

8.7387

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
10.12	8.7387	9.5	(0,0,1)
12.57	7.0445	2.3	(0,1,0)
16.16	5.4844	5.9	(0,1,1)
20.32	4.3694	9.5	(0,0,2)
22.25	3.9946	3.2	(1,0,1)
23.49	3.7871	1.2	(1,1,0)
23.97	3.7131	1.9	(0,1,2)
25.29	3.5222	2.0	(0,2,0)
25.64	3.4748	12.1	(1,1,1)
27.30	3.2669	36.6	(0,2,1)
28.50	3.1318	24.7	(1,0,2)
30.69	2.9129	2.8	(0,0,3)
31.26	2.8618	22.6	(1,1,2)
32.66	2.7422	2.8	(0,2,2)
33.28	2.6919	36.7	(0,1,3)
33.93	2.6419	100.0	(1,2,1)
36.78	2.4439	20.5	(1,0,3)
38.46	2.3405	7.9	(1,2,2)
39.01	2.3089	4.9	(1,1,3)
39.75	2.2677	3.2	(0,3,1)
40.16	2.2457	47.3	(2,0,0)
41.33	2.1847	9.0	(0,0,4)
43.36	2.0866	2.9	(0,1,4)
43.49	2.0809	16.6	(1,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.56137

eV/atom

Energy/atom

-30.32680

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3268

eV/atom

Volume/atom

19.75

Å³

c/a Ratio

1.9457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Ga · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.4969

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5226

smaller = more stable mixing

VEC

6.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295401

Reference Citation

The crystal structure and related material properties of SrPr(GaAu)6 were obtained from the Materials Project database (MP-ID: mp-3295401, 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_SrPr(GaAu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49131731
_cell_length_b   7.04446489
_cell_length_c   8.73873788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr(GaAu)6
_chemical_formula_sum   'Sr1 Pr1 Ga6 Au6'
_cell_volume   276.48429109
_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
  Sr  Sr0  1  0.00000000  0.50000000  0.25635952  1.0
  Pr  Pr1  1  0.50000000  0.00000000  0.75731722  1.0
  Ga  Ga2  1  0.00000000  0.30587246  0.88940340  1.0
  Ga  Ga3  1  0.50000000  0.19630019  0.10958336  1.0
  Ga  Ga4  1  0.00000000  0.69412754  0.88940340  1.0
  Ga  Ga5  1  0.00000000  0.00000000  0.37212838  1.0
  Ga  Ga6  1  0.50000000  0.80369981  0.10958336  1.0
  Ga  Ga7  1  0.50000000  0.50000000  0.61377135  1.0
  Au  Au8  1  0.00000000  0.73895101  0.60194021  1.0
  Au  Au9  1  0.50000000  0.78155477  0.40346560  1.0
  Au  Au10  1  0.50000000  0.50000000  0.93117531  1.0
  Au  Au11  1  0.00000000  0.00000000  0.06046307  1.0
  Au  Au12  1  0.50000000  0.21844523  0.40346560  1.0
  Au  Au13  1  0.00000000  0.26104899  0.60194021  1.0

Get direct link