Y4ScAl3Ru4

高熵材料 HEA

MP-ID: mp-3295662 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4ScAl3Ru4

MP-ID

mp-3295662

Elements

Sites

Density

6.2610

g/cm³

Volume

234.93

Å³

Cell a

7.0541

Cell b

4.0412

Cell c

8.2414

α Angle

90.00

β Angle

89.83

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.57	5.3512	2.1	(1,0,-1)
21.57	4.1207	9.3	(0,0,2)
24.99	3.5627	35.3	(1,0,2)
25.06	3.5535	24.0	(1,0,-2)
25.25	3.5270	2.6	(2,0,0)
27.48	3.2460	5.9	(2,0,1)
27.54	3.2391	7.0	(2,0,-1)
27.63	3.2283	24.5	(1,1,1)
27.66	3.2249	30.0	(1,1,-1)
33.39	2.6834	10.3	(2,0,2)
33.49	2.6756	4.4	(2,0,-2)
33.53	2.6724	56.7	(1,1,2)
33.58	2.6686	40.1	(1,1,-2)
33.73	2.6573	6.9	(2,1,0)
35.02	2.5624	13.8	(1,0,3)
35.09	2.5573	20.8	(1,0,-3)
35.47	2.5307	93.2	(2,1,1)
35.52	2.5274	100.0	(2,1,-1)
39.67	2.2719	42.1	(0,1,3)
39.84	2.2629	11.6	(3,0,1)
39.90	2.2594	12.3	(3,0,-1)
41.74	2.1640	24.3	(1,1,3)
41.80	2.1610	35.1	(1,1,-3)
43.95	2.0603	16.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.56631

eV/atom

Energy/atom

-18.44525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4453

eV/atom

Volume/atom

19.58

Å³

c/a Ratio

1.1683

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

Y · 0.333

Element Family

4d-TM

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

0.4427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.900%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4121

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295662

Reference Citation

The crystal structure and related material properties of Y4ScAl3Ru4 were obtained from the Materials Project database (MP-ID: mp-3295662, 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_Y4ScAl3Ru4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05407800
_cell_length_b   4.04117449
_cell_length_c   8.24137660
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.83091634
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ScAl3Ru4
_chemical_formula_sum   'Y4 Sc1 Al3 Ru4'
_cell_volume   234.93392252
_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
  Y  Y0  1  0.98351105  0.74999900  0.18581002  1.0
  Y  Y1  1  0.46121783  0.74999900  0.33413324  1.0
  Y  Y2  1  0.52883141  0.25000000  0.67636881  1.0
  Y  Y3  1  0.03490337  0.25000000  0.81795491  1.0
  Sc  Sc4  1  0.63754944  0.25000000  0.05565277  1.0
  Al  Al5  1  0.13475636  0.25000000  0.44572795  1.0
  Al  Al6  1  0.86336205  0.74999900  0.55195675  1.0
  Al  Al7  1  0.35819814  0.74999900  0.93841156  1.0
  Ru  Ru8  1  0.27275394  0.25000000  0.12766929  1.0
  Ru  Ru9  1  0.76866304  0.25000000  0.37898793  1.0
  Ru  Ru10  1  0.22259263  0.74999900  0.62421727  1.0
  Ru  Ru11  1  0.73366373  0.74999900  0.86310750  1.0

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