Sc2Al3Ru

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10911 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc2Al3Ru

MP-ID

mp-10911

Elements

Sites

Density

4.3841

g/cm³

Volume

205.99

Å³

Cell a

5.2776

Cell b

5.2776

Cell c

8.5397

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.42	4.5705	44.5	(1,0,-1,0)
19.42	4.5705	22.3	(1,-1,0,0)
20.80	4.2699	29.3	(0,0,0,2)
28.61	3.1201	27.8	(1,0,-1,2)
33.97	2.6388	28.1	(1,1,-2,0)
33.97	2.6388	56.1	(2,-1,-1,0)
37.21	2.4163	25.2	(1,0,-1,3)
37.21	2.4163	12.6	(1,-1,0,3)
40.17	2.2447	50.0	(1,1,-2,2)
40.17	2.2447	100.0	(2,-1,-1,2)
40.88	2.2076	22.2	(2,0,-2,1)
40.88	2.2076	11.1	(2,-2,0,1)
42.34	2.1349	21.9	(0,0,0,4)
44.99	2.0148	11.1	(0,2,-2,2)
44.99	2.0148	11.1	(2,0,-2,2)
44.99	2.0148	11.1	(2,-2,0,2)
46.98	1.9343	29.2	(1,0,-1,4)
53.01	1.7275	2.9	(2,1,-3,0)
53.01	1.7275	1.4	(1,-3,2,0)
53.01	1.7275	4.3	(3,-1,-2,0)
55.35	1.6598	4.2	(1,1,-2,4)
55.35	1.6598	8.3	(2,-1,-1,4)
57.55	1.6014	1.5	(1,2,-3,2)
57.55	1.6014	3.1	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.65163

eV/atom

Energy/atom

-6.18097

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1030

eV/atom

Volume/atom

17.17

Å³

c/a Ratio

1.6181

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0005

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

111.883

GPa

G_VRH

67.526

GPa

Young's Modulus E

168.649

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.657

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.167

Lame λ

66.866

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.3801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.110%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2804

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnaia aaadsnjy aaaelnua aaaeuati aaafwzbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10911

Reference Citation

The crystal structure and related material properties of Sc2Al3Ru were obtained from the Materials Project database (MP-ID: mp-10911, 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_Sc2Al3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27760745
_cell_length_b   5.27760785
_cell_length_c   8.53972171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998018
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Al3Ru
_chemical_formula_sum   'Sc4 Al6 Ru2'
_cell_volume   205.99118603
_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
  Sc  Sc0  1  0.33333300  0.66666700  0.05511442  1.0
  Sc  Sc1  1  0.66666700  0.33333300  0.55511042  1.0
  Sc  Sc2  1  0.33333300  0.66666700  0.44488958  1.0
  Sc  Sc3  1  0.66666700  0.33333300  0.94488558  1.0
  Al  Al4  1  0.83530460  0.67060919  0.25000200  1.0
  Al  Al5  1  0.16469540  0.83530460  0.74999800  1.0
  Al  Al6  1  0.67060919  0.83530460  0.74999800  1.0
  Al  Al7  1  0.32939081  0.16469540  0.25000200  1.0
  Al  Al8  1  0.83530460  0.16469540  0.25000200  1.0
  Al  Al9  1  0.16469540  0.32939081  0.74999800  1.0
  Ru  Ru10  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ru  Ru11  1  -0.00000000  -0.00000000  0.00000000  1.0

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