Y4VFeOs6

高熵材料 HEA

MP-ID: mp-3293089 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y4VFeOs6

MP-ID

mp-3293089

Elements

Sites

Density

12.5035

g/cm³

Volume

212.99

Å³

Cell a

5.1995

Cell b

5.1995

Cell c

8.8755

α Angle

90.00

β Angle

90.00

γ Angle

117.42

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
19.23	4.6154	14.9	(1,0,-1,0)
19.98	4.4433	40.8	(1,-1,0,0)
20.01	4.4377	9.1	(0,0,0,2)
22.38	3.9732	48.1	(1,-1,0,1)
27.89	3.1989	19.7	(1,0,-1,2)
28.43	3.1399	1.4	(1,-1,0,2)
34.53	2.5972	17.6	(1,-2,1,0)
34.53	2.5972	17.6	(2,-1,-1,0)
36.06	2.4907	29.0	(1,0,-1,3)
36.49	2.4626	53.6	(1,-1,0,3)
39.03	2.3077	1.8	(0,2,-2,0)
39.03	2.3077	1.8	(2,0,-2,0)
39.05	2.3069	100.0	(1,1,-2,2)
40.23	2.2415	62.4	(2,-1,-1,2)
40.38	2.2334	42.6	(0,2,-2,1)
40.38	2.2334	42.6	(2,0,-2,1)
40.61	2.2216	1.5	(2,-2,0,0)
40.66	2.2189	42.1	(0,0,0,4)
41.92	2.1551	38.6	(2,-2,0,1)
44.24	2.0474	37.9	(2,0,-2,2)
45.35	1.9998	12.1	(1,0,-1,4)
45.67	1.9866	21.5	(2,-2,0,2)
45.70	1.9851	20.5	(1,-1,0,4)
50.13	1.8196	13.2	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.35004

eV/atom

Energy/atom

-35.98911

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.9891

eV/atom

Volume/atom

17.75

Å³

c/a Ratio

1.7070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8617

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013440

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

0.6568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.705%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4411

smaller = more stable mixing

VEC

6.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293089

Reference Citation

The crystal structure and related material properties of Y4VFeOs6 were obtained from the Materials Project database (MP-ID: mp-3293089, 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_Y4VFeOs6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19953541
_cell_length_b   5.19953631
_cell_length_c   8.87545222
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.41998019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4VFeOs6
_chemical_formula_sum   'Y4 V1 Fe1 Os6'
_cell_volume   212.99223780
_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  0.32704743  0.67295257  0.43706232  1.0
  Y  Y1  1  0.66996358  0.33003642  0.56571949  1.0
  Y  Y2  1  0.66996358  0.33003642  0.93428051  1.0
  Y  Y3  1  0.32704743  0.67295257  0.06293768  1.0
  V  V4  1  0.84165642  0.15834358  0.25000000  1.0
  Fe  Fe5  1  0.16374383  0.83625617  0.75000000  1.0
  Os  Os6  1  0.99532812  0.00467188  0.50096404  1.0
  Os  Os7  1  0.99532812  0.00467188  0.99903596  1.0
  Os  Os8  1  0.82076458  0.64805049  0.25000000  1.0
  Os  Os9  1  0.35194951  0.17923542  0.25000000  1.0
  Os  Os10  1  0.18196301  0.34475462  0.75000000  1.0
  Os  Os11  1  0.65524538  0.81803699  0.75000000  1.0

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