Nb12V21AsIr2

高熵材料 HEA

MP-ID: mp-3293268 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Nb12V21AsIr2

MP-ID

mp-3293268

Elements

Sites

Density

8.0051

g/cm³

Volume

548.46

Å³

Cell a

8.7290

Cell b

8.7290

Cell c

8.3116

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

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
11.71	7.5595	34.8	(1,0,-1,0)
20.35	4.3645	4.1	(2,-1,-1,0)
21.38	4.1558	12.9	(0,0,0,2)
23.02	3.8641	2.2	(2,-1,-1,1)
23.54	3.7798	2.8	(2,0,-2,0)
23.54	3.7798	5.5	(2,-2,0,0)
24.44	3.6418	13.7	(1,0,-1,2)
31.31	2.8572	4.0	(3,-1,-2,0)
31.31	2.8572	4.0	(3,-2,-1,0)
32.01	2.7962	7.9	(2,0,-2,2)
35.63	2.5198	83.9	(3,0,-3,0)
38.23	2.3545	4.6	(3,-1,-2,2)
38.23	2.3545	4.6	(3,-2,-1,2)
38.49	2.3391	59.2	(2,-1,-1,3)
38.49	2.3391	29.6	(1,-2,1,3)
41.37	2.1823	4.4	(4,-2,-2,0)
41.93	2.1547	100.0	(3,0,-3,2)
41.93	2.1547	50.0	(3,-3,0,2)
42.85	2.1107	61.0	(4,-2,-2,1)
43.15	2.0966	2.4	(4,-1,-3,0)
43.56	2.0779	17.8	(0,0,0,4)
45.26	2.0036	3.0	(1,0,-1,4)
47.03	1.9321	9.6	(4,-2,-2,2)
47.03	1.9321	4.8	(2,-4,2,2)

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Energy Properties

Formation Energy/atom

-0.23241

eV/atom

Energy/atom

-20.01341

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0134

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

0.9522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8213

J/mol·K

Ω Parameter

2.0969

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1593

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6786

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293268

Reference Citation

The crystal structure and related material properties of Nb12V21AsIr2 were obtained from the Materials Project database (MP-ID: mp-3293268, 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_Nb12V21AsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72898906
_cell_length_b   8.72898842
_cell_length_c   8.31159610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb12V21AsIr2
_chemical_formula_sum   'Nb12 V21 As1 Ir2'
_cell_volume   548.45746404
_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  0.33500595  0.99985604  0.06203332  1.0
  Nb  Nb1  1  0.66485109  0.99985604  0.93796668  1.0
  Nb  Nb2  1  0.00014396  0.33514891  0.06203332  1.0
  Nb  Nb3  1  0.66682569  0.00168704  0.55946823  1.0
  Nb  Nb4  1  0.99831296  0.33317431  0.44053177  1.0
  Nb  Nb5  1  0.00014396  0.66499405  0.93796668  1.0
  Nb  Nb6  1  0.33486135  0.00168704  0.44053177  1.0
  Nb  Nb7  1  0.99831296  0.66513865  0.55946823  1.0
  Nb  Nb8  1  0.66485109  0.66499405  0.06203332  1.0
  Nb  Nb9  1  0.33500595  0.33514891  0.93796668  1.0
  Nb  Nb10  1  0.33486135  0.33317431  0.55946823  1.0
  Nb  Nb11  1  0.66682569  0.66513865  0.44053177  1.0
  V  V12  1  0.16252959  0.49514278  0.75309569  1.0
  V  V13  1  0.83575349  0.50334998  0.24993031  1.0
  V  V14  1  0.50485722  0.66738681  0.75309569  1.0
  V  V15  1  0.49665002  0.16424651  0.75006969  1.0
  V  V16  1  0.49665002  0.33240452  0.24993031  1.0
  V  V17  1  0.50485722  0.83747041  0.24690431  1.0
  V  V18  1  0.33261319  0.83747041  0.75309569  1.0
  V  V19  1  0.66759548  0.50334998  0.75006969  1.0
  V  V20  1  0.66759548  0.16424651  0.24993031  1.0
  V  V21  1  0.33261319  0.49514278  0.24690431  1.0
  V  V22  1  0.83575349  0.33240452  0.75006969  1.0
  V  V23  1  0.16252959  0.66738681  0.24690431  1.0
  V  V24  1  0.66666700  0.33333300  0.50000000  1.0
  V  V25  1  0.66666700  0.33333300  0.00000000  1.0
  V  V26  1  0.33333300  0.66666700  0.00000000  1.0
  V  V27  1  0.17034610  0.00055463  0.75063514  1.0
  V  V28  1  0.83020753  0.00055463  0.24936486  1.0
  V  V29  1  0.99944537  0.16979247  0.75063514  1.0
  V  V30  1  0.99944537  0.82965390  0.24936486  1.0
  V  V31  1  0.83020753  0.82965390  0.75063514  1.0
  V  V32  1  0.17034610  0.16979247  0.24936486  1.0
  As  As33  1  0.33333300  0.66666700  0.50000000  1.0
  Ir  Ir34  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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