Y4Zn2(ReRu)3

高熵材料 HEA

MP-ID: mp-3293995 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y4Zn2(ReRu)3

MP-ID

mp-3293995

Elements

Sites

Density

10.2709

g/cm³

Volume

217.98

Å³

Cell a

5.3203

Cell b

5.3203

Cell c

8.9513

α Angle

90.00

β Angle

90.00

γ Angle

120.65

Space Group

Amm2

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
9.88	8.9513	85.8	(0,0,0,1)
19.20	4.6225	8.3	(1,-1,0,0)
19.39	4.5772	14.7	(1,0,-1,0)
19.84	4.4757	22.5	(0,0,0,2)
21.64	4.1072	3.6	(1,-1,0,1)
21.81	4.0753	12.6	(1,0,-1,1)
27.74	3.2154	2.5	(1,-1,0,2)
27.88	3.2001	4.2	(1,0,-1,2)
29.95	2.9838	8.4	(0,0,0,3)
33.69	2.6600	10.5	(2,-1,-1,0)
34.04	2.6341	6.9	(1,1,-2,0)
35.53	2.5269	2.3	(1,1,-2,1)
35.82	2.5069	24.9	(1,-1,0,3)
35.93	2.4996	57.6	(1,0,-1,3)
38.97	2.3113	11.7	(2,-2,0,0)
39.37	2.2886	6.7	(2,0,-2,0)
39.37	2.2886	6.7	(0,2,-2,0)
39.41	2.2866	42.9	(2,-1,-1,2)
39.41	2.2866	42.9	(1,-2,1,2)
39.70	2.2701	35.9	(1,1,-2,2)
40.30	2.2379	43.2	(2,-2,0,1)
40.30	2.2378	37.5	(0,0,0,4)
40.69	2.2173	100.0	(2,0,-2,1)
44.10	2.0536	19.4	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.35831

eV/atom

Energy/atom

-28.07339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0734

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

1.6825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1434

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000660

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

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

0.6718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3869

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.506

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293995

Reference Citation

The crystal structure and related material properties of Y4Zn2(ReRu)3 were obtained from the Materials Project database (MP-ID: mp-3293995, 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_Y4Zn2(ReRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32032204
_cell_length_b   5.32032155
_cell_length_c   8.95129153
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.64772829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Zn2(ReRu)3
_chemical_formula_sum   'Y4 Zn2 Re3 Ru3'
_cell_volume   217.98186131
_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  0.32968347  0.67031653  0.44042066  1.0
  Y  Y1  1  0.66312924  0.33687076  0.56169590  1.0
  Y  Y2  1  0.66312924  0.33687076  0.93830410  1.0
  Y  Y3  1  0.32968347  0.67031653  0.05957934  1.0
  Zn  Zn4  1  0.34665504  0.15905891  0.25000000  1.0
  Zn  Zn5  1  0.84094109  0.65334496  0.25000000  1.0
  Re  Re6  1  0.16658155  0.33738856  0.75000000  1.0
  Re  Re7  1  0.17095922  0.82904078  0.75000000  1.0
  Re  Re8  1  0.66261144  0.83341845  0.75000000  1.0
  Ru  Ru9  1  0.99105691  0.00894309  0.00612679  1.0
  Ru  Ru10  1  0.84451343  0.15548657  0.25000000  1.0
  Ru  Ru11  1  0.99105691  0.00894309  0.49387321  1.0

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