Nb12V22IrOs

高熵材料 HEA

MP-ID: mp-3295489 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Nb12V22IrOs

MP-ID

mp-3295489

Elements

Sites

Density

7.9144

g/cm³

Volume

549.30

Å³

Cell a

8.8133

Cell b

8.8133

Cell c

8.1659

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.59	7.6325	38.2	(1,0,-1,0)
20.15	4.4066	3.1	(2,-1,-1,0)
21.77	4.0830	11.4	(0,0,0,2)
22.93	3.8780	2.2	(2,-1,-1,1)
23.31	3.8163	9.6	(2,0,-2,0)
24.73	3.6002	14.6	(1,0,-1,2)
31.00	2.8848	9.1	(3,-1,-2,0)
32.10	2.7880	5.9	(2,0,-2,2)
32.10	2.7880	3.0	(2,-2,0,2)
35.28	2.5442	28.3	(3,0,-3,0)
35.28	2.5442	56.5	(3,-3,0,0)
38.20	2.3561	5.2	(3,-1,-2,2)
38.20	2.3561	5.2	(3,-2,-1,2)
38.89	2.3158	87.6	(2,-1,-1,3)
40.96	2.2033	3.6	(4,-2,-2,0)
40.96	2.2033	1.8	(2,-4,2,0)
41.84	2.1593	100.0	(3,0,-3,2)
41.84	2.1593	50.0	(3,-3,0,2)
42.50	2.1272	64.0	(4,-2,-2,1)
42.71	2.1169	3.2	(4,-1,-3,0)
44.37	2.0415	16.8	(0,0,0,4)
46.02	1.9722	3.1	(1,0,-1,4)
46.85	1.9390	8.9	(4,-2,-2,2)
46.85	1.9390	4.5	(2,-4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.16473

eV/atom

Energy/atom

-19.94596

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9460

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

0.9266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.611

Element Family

3d-TM

Solute Fraction

0.389

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8662

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2020

J/mol·K

Ω Parameter

2.1043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1337

smaller = more stable mixing

VEC

5.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6249

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295489

Reference Citation

The crystal structure and related material properties of Nb12V22IrOs were obtained from the Materials Project database (MP-ID: mp-3295489, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nb12V22IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81325343
_cell_length_b   8.81325279
_cell_length_c   8.16590476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb12V22IrOs
_chemical_formula_sum   'Nb12 V22 Ir1 Os1'
_cell_volume   549.29728218
_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
  Nb  Nb0  1  0.33497787  0.00000000  0.06043496  1.0
  Nb  Nb1  1  0.66502213  1.00000000  0.93956504  1.0
  Nb  Nb2  1  0.00000000  0.33497787  0.06043496  1.0
  Nb  Nb3  1  0.66457202  1.00000000  0.56056057  1.0
  Nb  Nb4  1  0.00000000  0.33542798  0.43943943  1.0
  Nb  Nb5  1  1.00000000  0.66502213  0.93956504  1.0
  Nb  Nb6  1  0.33542798  0.00000000  0.43943943  1.0
  Nb  Nb7  1  1.00000000  0.66457202  0.56056057  1.0
  Nb  Nb8  1  0.66502213  0.66502213  0.06043496  1.0
  Nb  Nb9  1  0.33497787  0.33497787  0.93956504  1.0
  Nb  Nb10  1  0.33542798  0.33542798  0.56056057  1.0
  Nb  Nb11  1  0.66457202  0.66457202  0.43943943  1.0
  V  V12  1  0.16436953  0.49703664  0.74984730  1.0
  V  V13  1  0.83563047  0.50296336  0.25015270  1.0
  V  V14  1  0.50296336  0.66733289  0.74984730  1.0
  V  V15  1  0.49703664  0.16436953  0.74984730  1.0
  V  V16  1  0.49703664  0.33266711  0.25015270  1.0
  V  V17  1  0.50296336  0.83563047  0.25015270  1.0
  V  V18  1  0.33266711  0.83563047  0.74984730  1.0
  V  V19  1  0.66733289  0.50296336  0.74984730  1.0
  V  V20  1  0.66733289  0.16436953  0.25015270  1.0
  V  V21  1  0.33266711  0.49703664  0.25015270  1.0
  V  V22  1  0.83563047  0.33266711  0.74984730  1.0
  V  V23  1  0.16436953  0.66733289  0.25015270  1.0
  V  V24  1  0.33333300  0.66666700  0.50000000  1.0
  V  V25  1  0.66666700  0.33333300  0.50000000  1.0
  V  V26  1  0.66666700  0.33333300  0.00000000  1.0
  V  V27  1  0.33333300  0.66666700  0.00000000  1.0
  V  V28  1  0.16965325  0.00000000  0.74814911  1.0
  V  V29  1  0.83034675  1.00000000  0.25185089  1.0
  V  V30  1  0.00000000  0.16965325  0.74814911  1.0
  V  V31  1  1.00000000  0.83034675  0.25185089  1.0
  V  V32  1  0.83034675  0.83034675  0.74814911  1.0
  V  V33  1  0.16965325  0.16965325  0.25185089  1.0
  Ir  Ir34  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os35  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link