Nb4VP4Rh3

高熵材料 HEA

MP-ID: mp-3295660 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Nb4VP4Rh3

MP-ID

mp-3295660

Elements

Sites

Density

8.3262

g/cm³

Volume

170.55

Å³

Cell a

3.6391

Cell b

6.4043

Cell c

7.3180

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
12.09	7.3180	5.4	(0,0,1)
13.83	6.4043	3.9	(0,1,0)
18.41	4.8198	4.6	(0,1,1)
18.41	4.8190	1.7	(0,1,-1)
24.33	3.6590	2.6	(0,0,2)
24.46	3.6391	1.7	(1,0,0)
27.37	3.2585	11.0	(1,0,1)
27.86	3.2021	9.7	(0,2,0)
28.08	3.1773	14.5	(0,1,2)
28.09	3.1768	3.7	(0,1,-2)
28.20	3.1640	3.8	(1,1,0)
30.47	2.9338	1.2	(0,2,1)
30.47	2.9334	1.7	(0,2,-1)
30.79	2.9043	10.6	(1,1,1)
30.79	2.9041	19.9	(1,1,-1)
34.77	2.5803	2.8	(1,0,2)
37.31	2.4099	6.1	(0,2,2)
37.32	2.4095	17.7	(0,2,-2)
37.41	2.4040	78.6	(1,2,0)
37.58	2.3934	80.0	(1,1,2)
37.58	2.3932	100.0	(1,1,-2)
39.45	2.2840	68.7	(1,2,1)
39.46	2.2838	51.1	(1,2,-1)
39.53	2.2797	38.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.94109

eV/atom

Energy/atom

-19.39466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3947

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

2.0109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.8160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3089

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295660

Reference Citation

The crystal structure and related material properties of Nb4VP4Rh3 were obtained from the Materials Project database (MP-ID: mp-3295660, 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_Nb4VP4Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63911404
_cell_length_b   6.40428950
_cell_length_c   7.31800805
_cell_angle_alpha   89.99047918
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4VP4Rh3
_chemical_formula_sum   'Nb4 V1 P4 Rh3'
_cell_volume   170.55305301
_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  0.25000000  0.03649167  0.84151430  1.0
  Nb  Nb1  1  0.25000000  0.51762896  0.67137044  1.0
  Nb  Nb2  1  0.75000000  0.97116093  0.16600174  1.0
  Nb  Nb3  1  0.75000000  0.47338035  0.32610059  1.0
  V  V4  1  0.75000000  0.35975954  0.93392852  1.0
  P  P5  1  0.25000000  0.76425888  0.37218164  1.0
  P  P6  1  0.25000000  0.26575193  0.13101173  1.0
  P  P7  1  0.75000000  0.23231489  0.62892995  1.0
  P  P8  1  0.75000000  0.73431547  0.86923599  1.0
  Rh  Rh9  1  0.25000000  0.14725634  0.43687066  1.0
  Rh  Rh10  1  0.25000000  0.64357478  0.05927023  1.0
  Rh  Rh11  1  0.75000000  0.85410626  0.56358420  1.0

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