Nb3Re24MoW

High-Entropy Materials HEA

MP-ID: mp-3292904 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Nb3Re24MoW

MP-ID

mp-3292904

Elements

Sites

Density

18.6128

g/cm³

Volume

448.53

Å³

Cell a

8.3452

Cell b

8.3570

Cell c

8.3452

α Angle

109.45

β Angle

109.43

γ Angle

109.45

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
12.96	6.8295	10.2	(0,1,0)
12.98	6.8204	3.6	(1,0,0)
12.99	6.8175	18.1	(1,-1,0)
13.00	6.8122	1.2	(1,0,-1)
22.56	3.9418	6.3	(1,1,0)
22.57	3.9402	4.8	(1,-2,0)
22.57	3.9393	3.8	(1,0,1)
22.58	3.9372	2.4	(1,-2,1)
22.60	3.9349	6.3	(2,-1,0)
22.60	3.9346	7.4	(2,0,-1)
22.60	3.9340	6.3	(2,-1,-1)
26.10	3.4147	4.5	(0,2,0)
26.13	3.4102	5.4	(2,0,0)
26.14	3.4088	9.8	(2,-2,0)
26.16	3.4061	2.9	(2,0,-2)
29.28	3.0498	1.0	(2,-2,-1)
29.30	3.0485	1.1	(2,-2,1)
32.11	2.7872	1.6	(1,1,1)
32.18	2.7817	3.7	(3,-1,-1)
37.29	2.4115	50.1	(2,2,-2)
37.31	2.4102	25.2	(2,-2,2)
39.59	2.2765	35.9	(0,3,0)
39.61	2.2751	97.2	(2,2,-1)
39.62	2.2746	50.6	(2,-3,-1)

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Energy Properties

Formation Energy/atom

-0.10873

eV/atom

Energy/atom

-48.71207

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.7121

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.828

Element Family

5d-TM

Solute Fraction

0.172

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6235

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.1841

J/mol·K

Ω Parameter

13.6218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1375

smaller = more stable mixing

VEC

6.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4498

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292904

Reference Citation

The crystal structure and related material properties of Nb3Re24MoW were obtained from the Materials Project database (MP-ID: mp-3292904, 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_Nb3Re24MoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34518634
_cell_length_b   8.35700622
_cell_length_c   8.34518627
_cell_angle_alpha   109.44533258
_cell_angle_beta   109.43217495
_cell_angle_gamma   109.44533496
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Re24MoW
_chemical_formula_sum   'Nb3 Re24 Mo1 W1'
_cell_volume   448.52506817
_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  0.00603353  0.00219226  0.00603353  1.0
  Nb  Nb1  1  0.00048958  0.00032682  0.63654397  1.0
  Nb  Nb2  1  0.63654397  0.00032682  0.00048958  1.0
  Re  Re3  1  0.31753978  0.31849569  0.71504199  1.0
  Re  Re4  1  0.39829418  0.68110363  0.99864800  1.0
  Re  Re5  1  0.68497273  0.40184431  0.99866861  1.0
  Re  Re6  1  0.59765931  0.28439298  0.59765931  1.0
  Re  Re7  1  0.39899126  0.99964827  0.68176221  1.0
  Re  Re8  1  0.99866861  0.40184431  0.68497273  1.0
  Re  Re9  1  0.28401880  0.59799988  0.59717019  1.0
  Re  Re10  1  0.71504199  0.31849569  0.31753978  1.0
  Re  Re11  1  0.31402808  0.71432283  0.31402808  1.0
  Re  Re12  1  0.68176221  0.99964827  0.39899126  1.0
  Re  Re13  1  0.99864800  0.68110363  0.39829418  1.0
  Re  Re14  1  0.59717019  0.59799988  0.28401880  1.0
  Re  Re15  1  0.80596043  0.80542578  0.18474985  1.0
  Re  Re16  1  0.37827576  0.19425622  0.99986926  1.0
  Re  Re17  1  0.19420063  0.37612399  0.99958779  1.0
  Re  Re18  1  0.62332176  0.81698735  0.62332176  1.0
  Re  Re19  1  0.37683447  0.99925546  0.19494671  1.0
  Re  Re20  1  0.99958779  0.37612399  0.19420063  1.0
  Re  Re21  1  0.81873732  0.62425907  0.62479830  1.0
  Re  Re22  1  0.18474985  0.80542578  0.80596043  1.0
  Re  Re23  1  0.80587606  0.18422183  0.80587606  1.0
  Re  Re24  1  0.19494671  0.99925546  0.37683447  1.0
  Re  Re25  1  0.99986926  0.19425622  0.37827576  1.0
  Re  Re26  1  0.62479830  0.62425907  0.81873732  1.0
  Mo  Mo27  1  0.36219803  0.36207299  0.36219803  1.0
  W  W28  1  0.00078541  0.63833353  0.00078541  1.0

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