U2VIr2Os

高熵材料 HEA

MP-ID: mp-3293700 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

U2VIr2Os

MP-ID

mp-3293700

Elements

Sites

Density

17.4575

g/cm³

Volume

209.58

Å³

Cell a

5.5851

Cell b

5.5851

Cell c

7.7471

α Angle

90.00

β Angle

90.00

γ Angle

119.86

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
18.32	4.8437	8.5	(1,0,-1,0)
18.36	4.8334	3.8	(1,-1,0,0)
22.96	3.8736	21.3	(0,0,0,2)
29.53	3.0252	18.5	(1,0,-1,2)
29.55	3.0226	8.8	(1,-1,0,2)
31.98	2.7985	14.3	(1,1,-2,0)
32.05	2.7925	14.0	(2,-1,-1,0)
32.05	2.7925	14.0	(1,-2,1,0)
37.12	2.4219	19.8	(2,0,-2,0)
37.12	2.4219	19.8	(0,2,-2,0)
37.20	2.4167	20.4	(2,-2,0,0)
38.96	2.3115	75.2	(2,0,-2,1)
38.96	2.3115	75.2	(0,2,-2,1)
39.04	2.3070	74.4	(2,-2,0,1)
39.55	2.2787	100.0	(1,0,-1,3)
39.57	2.2777	50.1	(1,-1,0,3)
39.74	2.2684	38.3	(1,1,-2,2)
39.79	2.2652	38.5	(2,-1,-1,2)
39.79	2.2652	38.5	(1,-2,1,2)
44.10	2.0535	4.9	(2,0,-2,2)
44.10	2.0535	4.9	(0,2,-2,2)
44.17	2.0504	4.5	(2,-2,0,2)
46.91	1.9368	9.9	(0,0,0,4)
50.77	1.7983	3.7	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.60235

eV/atom

Energy/atom

-55.88195

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-55.8820

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.3871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8497

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.2390

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3776

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.338

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293700

Reference Citation

The crystal structure and related material properties of U2VIr2Os were obtained from the Materials Project database (MP-ID: mp-3293700, 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_U2VIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58507117
_cell_length_b   5.58506927
_cell_length_c   7.74710248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85846307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2VIr2Os
_chemical_formula_sum   'U4 V2 Ir4 Os2'
_cell_volume   209.57759043
_cell_formula_units_Z   2
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
  U  U0  1  0.33437205  0.66562795  0.42413192  1.0
  U  U1  1  0.66617159  0.33382841  0.57850324  1.0
  U  U2  1  0.66617159  0.33382841  0.92149676  1.0
  U  U3  1  0.33437205  0.66562795  0.07586808  1.0
  V  V4  1  0.99734297  0.00265703  0.50427700  1.0
  V  V5  1  0.99734297  0.00265703  0.99572300  1.0
  Ir  Ir6  1  0.83136082  0.16863918  0.25000000  1.0
  Ir  Ir7  1  0.83144140  0.66108651  0.25000000  1.0
  Ir  Ir8  1  0.33891349  0.16855860  0.25000000  1.0
  Ir  Ir9  1  0.16954715  0.83045285  0.75000000  1.0
  Os  Os10  1  0.16920356  0.33623862  0.75000000  1.0
  Os  Os11  1  0.66376138  0.83079644  0.75000000  1.0

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