Y4VReOs6

高熵材料 HEA

MP-ID: mp-3293727 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y4VReOs6

MP-ID

mp-3293727

Elements

Sites

Density

13.3081

g/cm³

Volume

216.38

Å³

Cell a

5.1912

Cell b

5.1912

Cell c

8.9744

α Angle

90.00

β Angle

90.00

γ Angle

116.53

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
9.86	8.9744	15.6	(0,0,0,1)
19.11	4.6446	38.5	(1,0,-1,0)
19.79	4.4872	26.4	(0,0,0,2)
20.11	4.4151	35.7	(1,-1,0,0)
21.54	4.1249	10.7	(1,0,-1,1)
22.44	3.9616	35.9	(1,-1,0,1)
27.64	3.2271	15.8	(1,0,-1,2)
28.36	3.1471	2.1	(1,-1,0,2)
29.87	2.9915	1.5	(0,0,0,3)
32.80	2.7306	3.4	(1,1,-2,0)
34.33	2.6123	1.8	(1,1,-2,1)
34.62	2.5910	13.8	(1,-2,1,0)
34.62	2.5910	13.8	(2,-1,-1,0)
35.70	2.5150	27.7	(0,1,-1,3)
35.70	2.5150	27.7	(1,0,-1,3)
36.08	2.4893	5.4	(2,-1,-1,1)
36.27	2.4765	52.4	(1,-1,0,3)
38.60	2.3326	99.0	(1,1,-2,2)
38.78	2.3223	2.8	(0,2,-2,0)
38.78	2.3223	2.8	(2,0,-2,0)
40.11	2.2483	70.4	(0,2,-2,1)
40.11	2.2483	70.4	(2,0,-2,1)
40.19	2.2438	100.0	(2,-1,-1,2)
40.19	2.2436	62.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.37933

eV/atom

Energy/atom

-39.18483

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.1848

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

1.7288

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.6380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4420

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.986

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293727

Reference Citation

The crystal structure and related material properties of Y4VReOs6 were obtained from the Materials Project database (MP-ID: mp-3293727, 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_Y4VReOs6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19121013
_cell_length_b   5.19121137
_cell_length_c   8.97435985
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.52929460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4VReOs6
_chemical_formula_sum   'Y4 V1 Re1 Os6'
_cell_volume   216.38203642
_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  0.33069518  0.66930482  0.43503616  1.0
  Y  Y1  1  0.66942668  0.33057332  0.56505451  1.0
  Y  Y2  1  0.66942668  0.33057332  0.93494549  1.0
  Y  Y3  1  0.33069518  0.66930482  0.06496384  1.0
  V  V4  1  0.84288207  0.15711793  0.25000000  1.0
  Re  Re5  1  0.15939194  0.84060806  0.75000000  1.0
  Os  Os6  1  0.00139659  0.99860341  0.49897968  1.0
  Os  Os7  1  0.00139659  0.99860341  0.00102032  1.0
  Os  Os8  1  0.82386163  0.64811914  0.25000000  1.0
  Os  Os9  1  0.35188086  0.17613837  0.25000000  1.0
  Os  Os10  1  0.17159834  0.35265073  0.75000000  1.0
  Os  Os11  1  0.64734927  0.82840166  0.75000000  1.0

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