Sr4GeAs3Au4

高熵材料 HEA

MP-ID: mp-3293573 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Sr4GeAs3Au4

MP-ID

mp-3293573

Elements

Sites

Density

7.9292

g/cm³

Volume

300.67

Å³

Cell a

8.7805

Cell b

4.4373

Cell c

7.7171

α Angle

90.00

β Angle

89.99

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
20.23	4.3903	76.3	(2,0,0)
23.05	3.8586	3.5	(0,0,2)
23.12	3.8468	7.7	(0,1,1)
25.21	3.5328	14.1	(1,0,2)
25.21	3.5323	14.1	(1,0,-2)
25.28	3.5236	27.7	(1,1,1)
25.28	3.5233	27.6	(1,1,-1)
30.85	2.8986	40.0	(2,0,2)
30.86	2.8980	40.0	(2,0,-2)
30.91	2.8934	81.2	(2,1,1)
30.91	2.8931	81.3	(2,1,-1)
38.61	2.3321	4.9	(3,0,2)
38.61	2.3317	4.9	(3,0,-2)
38.65	2.3294	9.6	(3,1,1)
38.66	2.3292	9.6	(3,1,-1)
40.54	2.2255	100.0	(0,1,3)
40.67	2.2187	49.7	(0,2,0)
41.12	2.1951	48.2	(4,0,0)
45.70	1.9851	19.0	(2,1,3)
45.71	1.9849	19.0	(2,1,-3)
45.82	1.9802	19.0	(2,2,0)
47.26	1.9234	1.2	(0,2,2)
47.70	1.9066	1.2	(4,1,1)
47.70	1.9065	1.3	(4,1,-1)

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Energy Properties

Formation Energy/atom

-0.98611

eV/atom

Energy/atom

-27.72920

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7292

eV/atom

Volume/atom

25.06

Å³

c/a Ratio

0.8789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

8.7075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6763

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.436

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293573

Reference Citation

The crystal structure and related material properties of Sr4GeAs3Au4 were obtained from the Materials Project database (MP-ID: mp-3293573, 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_Sr4GeAs3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78049534
_cell_length_b   4.43733790
_cell_length_c   7.71712350
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.98823993
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4GeAs3Au4
_chemical_formula_sum   'Sr4 Ge1 As3 Au4'
_cell_volume   300.67475031
_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  0.49707105  0.75000000  0.24944063  1.0
  Sr  Sr1  1  0.00261897  0.75000000  0.25057159  1.0
  Sr  Sr2  1  0.00068679  0.25000000  0.74977469  1.0
  Sr  Sr3  1  0.49962800  0.25000000  0.75067227  1.0
  Ge  Ge4  1  0.75038394  0.25000000  0.08281229  1.0
  As  As5  1  0.25021448  0.25000000  0.41722123  1.0
  As  As6  1  0.74981697  0.75000000  0.58420195  1.0
  As  As7  1  0.24972840  0.75000000  0.91564079  1.0
  Au  Au8  1  0.24926450  0.25000000  0.08342802  1.0
  Au  Au9  1  0.74958663  0.25000000  0.40980250  1.0
  Au  Au10  1  0.25057664  0.75000000  0.58427296  1.0
  Au  Au11  1  0.75042763  0.75000000  0.92216506  1.0

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