V6GaSiIr8

高熵材料 HEA

MP-ID: mp-3296178 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V6GaSiIr8

MP-ID

mp-3296178

Elements

Sites

Density

14.8110

g/cm³

Volume

435.28

Å³

Cell a

8.6785

Cell b

8.6785

Cell c

6.6090

α Angle

69.31

β Angle

69.31

γ Angle

80.78

Space Group

C2/m

Point Group

2/m

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
15.13	5.8558	3.4	(1,1,0)
15.13	5.8549	3.4	(0,0,1)
26.04	3.4220	52.6	(1,1,-1)
31.65	2.8273	41.4	(2,2,2)
31.83	2.8118	37.6	(2,-2,0)
35.41	2.5347	2.0	(3,-1,0)
35.41	2.5347	2.0	(2,-2,1)
40.33	2.2364	4.7	(2,2,-1)
40.33	2.2363	4.6	(1,1,-2)
41.42	2.1798	47.9	(3,3,1)
41.43	2.1795	48.0	(1,1,3)
41.57	2.1725	100.0	(3,-1,-1)
42.07	2.1477	1.5	(3,3,2)
42.08	2.1475	1.5	(2,2,3)
42.21	2.1409	2.2	(4,0,1)
42.22	2.1407	2.2	(3,-1,2)
45.50	1.9937	80.4	(4,0,2)
46.53	1.9519	4.1	(3,3,0)
46.53	1.9516	4.1	(0,0,3)
52.27	1.7503	3.5	(4,0,-1)
52.27	1.7502	1.7	(3,-1,-2)
52.27	1.7502	1.7	(1,-3,2)
53.17	1.7228	17.5	(5,1,1)
53.17	1.7226	17.6	(3,-1,3)

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Energy Properties

Formation Energy/atom

-0.65861

eV/atom

Energy/atom

-33.38541

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.3854

eV/atom

Volume/atom

13.60

Å³

c/a Ratio

0.7615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4429

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.6033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.348%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2664

smaller = more stable mixing

VEC

6.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296178

Reference Citation

The crystal structure and related material properties of V6GaSiIr8 were obtained from the Materials Project database (MP-ID: mp-3296178, 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_V6GaSiIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67849605
_cell_length_b   8.67849602
_cell_length_c   6.60900580
_cell_angle_alpha   69.31040090
_cell_angle_beta   69.31040347
_cell_angle_gamma   80.78135759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V6GaSiIr8
_chemical_formula_sum   'V12 Ga2 Si2 Ir16'
_cell_volume   435.27641115
_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
  V  V0  1  0.01311337  0.26333007  0.28036451  1.0
  V  V1  1  0.26333007  0.01311337  0.28036451  1.0
  V  V2  1  0.76280084  0.51662103  0.27527620  1.0
  V  V3  1  0.51662103  0.76280084  0.27527620  1.0
  V  V4  1  0.12444311  0.37433087  0.50159874  1.0
  V  V5  1  0.37433087  0.12444311  0.50159874  1.0
  V  V6  1  0.87555689  0.62566913  0.49840126  1.0
  V  V7  1  0.62566913  0.87555689  0.49840126  1.0
  V  V8  1  0.73666993  0.98688663  0.71963549  1.0
  V  V9  1  0.98688663  0.73666993  0.71963549  1.0
  V  V10  1  0.48337897  0.23719916  0.72472380  1.0
  V  V11  1  0.23719916  0.48337897  0.72472380  1.0
  Ga  Ga12  1  0.62245123  0.37754877  0.00000000  1.0
  Ga  Ga13  1  0.37754877  0.62245123  1.00000000  1.0
  Si  Si14  1  0.87220216  0.12779784  0.00000000  1.0
  Si  Si15  1  0.12779784  0.87220216  1.00000000  1.0
  Ir  Ir16  1  0.32013324  0.32013324  0.10295134  1.0
  Ir  Ir17  1  0.04580077  0.04580077  0.65859054  1.0
  Ir  Ir18  1  0.83045083  0.83045083  0.09232525  1.0
  Ir  Ir19  1  0.55245184  0.55245184  0.64131396  1.0
  Ir  Ir20  1  0.44754816  0.44754816  0.35868604  1.0
  Ir  Ir21  1  0.16954917  0.16954917  0.90767475  1.0
  Ir  Ir22  1  0.95419923  0.95419923  0.34140946  1.0
  Ir  Ir23  1  0.67986676  0.67986676  0.89704866  1.0
  Ir  Ir24  1  0.07348811  0.57684277  0.09771560  1.0
  Ir  Ir25  1  0.57684277  0.07348811  0.09771560  1.0
  Ir  Ir26  1  0.80027933  0.29759326  0.65031998  1.0
  Ir  Ir27  1  0.29759326  0.80027933  0.65031998  1.0
  Ir  Ir28  1  0.19972067  0.70240674  0.34968002  1.0
  Ir  Ir29  1  0.70240674  0.19972067  0.34968002  1.0
  Ir  Ir30  1  0.92651189  0.42315723  0.90228440  1.0
  Ir  Ir31  1  0.42315723  0.92651189  0.90228440  1.0

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