SrCa4Al9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295788 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrCa4Al9

MP-ID

mp-3295788

Elements

Sites

Density

2.5363

g/cm³

Volume

321.31

Å³

Cell a

11.9632

Cell b

11.9632

Cell c

11.9632

α Angle

27.46

β Angle

27.46

γ Angle

27.46

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.40	5.7526	1.3	(2,2,2)
18.22	4.8687	6.8	(1,0,0)
18.76	4.7296	4.1	(1,1,0)
20.79	4.2727	4.0	(1,1,2)
20.79	4.2727	8.0	(2,1,1)
22.19	4.0054	13.3	(2,2,1)
25.58	3.4820	10.8	(2,2,3)
25.58	3.4820	21.7	(3,2,2)
27.50	3.2433	5.4	(3,3,2)
31.09	2.8763	2.1	(4,4,4)
31.51	2.8393	69.2	(1,0,-1)
31.51	2.8393	34.6	(1,-1,0)
31.67	2.8252	19.1	(3,3,4)
31.67	2.8252	38.1	(4,3,3)
32.48	2.7566	11.2	(2,1,0)
32.48	2.7566	5.6	(2,0,1)
33.89	2.6452	100.0	(4,4,3)
35.25	2.5461	49.1	(3,2,1)
35.25	2.5461	24.6	(3,1,2)
36.64	2.4527	2.9	(1,1,-1)
36.92	2.4344	8.5	(0,0,2)
36.92	2.4344	17.1	(2,0,0)
38.05	2.3648	16.5	(2,2,0)
38.05	2.3648	33.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.34233

eV/atom

Energy/atom

-7.76288

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.7629

eV/atom

Volume/atom

22.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.4669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2973

smaller = more stable mixing

VEC

2.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295788

Reference Citation

The crystal structure and related material properties of SrCa4Al9 were obtained from the Materials Project database (MP-ID: mp-3295788, 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_SrCa4Al9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.96318047
_cell_length_b   11.96318032
_cell_length_c   11.96318147
_cell_angle_alpha   27.45920393
_cell_angle_beta   27.45920384
_cell_angle_gamma   27.45919862
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa4Al9
_chemical_formula_sum   'Sr1 Ca4 Al9'
_cell_volume   321.30568705
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.21846271  0.21846271  0.21846271  1.0
  Ca  Ca2  1  0.78153729  0.78153729  0.78153729  1.0
  Ca  Ca3  1  0.31710529  0.31710529  0.31710529  1.0
  Ca  Ca4  1  0.68289471  0.68289471  0.68289471  1.0
  Al  Al5  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al6  1  0.12653619  0.12653619  0.12653619  1.0
  Al  Al7  1  0.87346381  0.87346381  0.87346381  1.0
  Al  Al8  1  0.72478019  0.23623627  0.23623627  1.0
  Al  Al9  1  0.23623627  0.23623627  0.72478019  1.0
  Al  Al10  1  0.23623627  0.72478019  0.23623627  1.0
  Al  Al11  1  0.76376373  0.27521981  0.76376373  1.0
  Al  Al12  1  0.27521981  0.76376373  0.76376373  1.0
  Al  Al13  1  0.76376373  0.76376373  0.27521981  1.0

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