Y3Er(SnRu)4

高熵材料 HEA

MP-ID: mp-3293925 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y3Er(SnRu)4

MP-ID

mp-3293925

Elements

Sites

Density

8.5006

g/cm³

Volume

256.50

Å³

Cell a

4.7343

Cell b

7.3628

Cell c

7.3587

α Angle

90.17

β Angle

90.00

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
12.02	7.3627	5.0	(0,1,0)
12.03	7.3587	4.9	(0,0,1)
17.01	5.2127	19.4	(0,1,-1)
17.06	5.1970	14.9	(0,1,1)
18.74	4.7343	1.7	(1,0,0)
22.33	3.9815	2.3	(1,0,1)
24.19	3.6793	3.5	(0,0,2)
25.45	3.4998	2.4	(1,1,1)
27.05	3.2963	15.6	(0,2,-1)
27.06	3.2952	1.8	(0,1,-2)
27.12	3.2884	6.6	(0,2,1)
27.13	3.2873	2.2	(0,1,2)
30.77	2.9062	1.0	(1,2,0)
33.12	2.7052	47.1	(1,2,-1)
33.12	2.7046	82.1	(1,1,-2)
33.17	2.7008	51.4	(1,2,1)
33.18	2.7002	78.8	(1,1,2)
34.41	2.6063	21.4	(0,2,-2)
34.52	2.5985	18.9	(0,2,2)
38.01	2.3671	100.0	(2,0,0)
38.64	2.3303	8.7	(0,3,-1)
38.66	2.3293	29.9	(0,1,-3)
38.71	2.3261	9.1	(0,3,1)
38.73	2.3251	36.0	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.60388

eV/atom

Energy/atom

-25.23297

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2330

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.5544

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

Sn · 0.333

Element Family

PostTransition-Noble

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

0.9089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4148

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.262

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293925

Reference Citation

The crystal structure and related material properties of Y3Er(SnRu)4 were obtained from the Materials Project database (MP-ID: mp-3293925, 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_Y3Er(SnRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73428165
_cell_length_b   7.36275319
_cell_length_c   7.35871219
_cell_angle_alpha   90.17242522
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Er(SnRu)4
_chemical_formula_sum   'Y3 Er1 Sn4 Ru4'
_cell_volume   256.50402564
_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  0.25000000  0.80208995  0.47496495  1.0
  Y  Y1  1  0.75000000  0.19725347  0.52421723  1.0
  Y  Y2  1  0.75000000  0.30394448  0.02447778  1.0
  Er  Er3  1  0.25000000  0.70092876  0.97288692  1.0
  Sn  Sn4  1  0.75000000  0.60885106  0.70544085  1.0
  Sn  Sn5  1  0.75000000  0.88933397  0.20376209  1.0
  Sn  Sn6  1  0.25000000  0.10891804  0.79585987  1.0
  Sn  Sn7  1  0.25000000  0.39152106  0.29519294  1.0
  Ru  Ru8  1  0.75000000  0.55597420  0.34714789  1.0
  Ru  Ru9  1  0.75000000  0.94213827  0.84716313  1.0
  Ru  Ru10  1  0.25000000  0.05477481  0.15340642  1.0
  Ru  Ru11  1  0.25000000  0.44427292  0.65547894  1.0

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