Nb2SbRu5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292949 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Nb2SbRu5

MP-ID

mp-3292949

Elements

Sites

Density

10.9631

g/cm³

Volume

246.26

Å³

Cell a

4.1231

Cell b

5.4736

Cell c

10.9120

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
29.49	3.0294	2.7	(0,1,3)
32.72	2.7368	1.2	(0,2,0)
36.74	2.4463	1.2	(0,2,2)
36.81	2.4416	2.7	(0,1,4)
39.52	2.2802	67.3	(1,2,0)
39.61	2.2751	100.0	(1,0,4)
40.41	2.2320	35.7	(1,2,1)
41.28	2.1869	13.8	(0,2,3)
42.99	2.1039	1.4	(1,2,2)
43.06	2.1008	5.5	(1,1,4)
43.92	2.0615	40.2	(2,0,0)
47.03	1.9321	37.8	(0,2,4)
52.29	1.7495	1.8	(1,2,4)
53.72	1.7063	7.4	(0,2,5)
58.61	1.5752	1.4	(2,1,4)
61.85	1.5001	8.2	(2,2,3)
66.30	1.4097	26.4	(2,2,4)
66.34	1.4090	1.5	(1,1,7)
68.83	1.3640	7.3	(0,0,8)
69.19	1.3578	6.8	(0,4,1)
71.02	1.3273	1.5	(0,4,2)
71.25	1.3235	2.0	(0,1,8)
71.82	1.3145	6.0	(2,2,5)
72.82	1.2987	1.4	(1,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.28249

eV/atom

Energy/atom

-25.56963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5696

eV/atom

Volume/atom

15.39

Å³

c/a Ratio

2.6466

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.0475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2536

smaller = more stable mixing

VEC

6.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.362

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.625

Related Tasks

Related computation task IDs (1)

aaahfjfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292949

Reference Citation

The crystal structure and related material properties of Nb2SbRu5 were obtained from the Materials Project database (MP-ID: mp-3292949, 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_Nb2SbRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12308009
_cell_length_b   5.47357596
_cell_length_c   10.91198938
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SbRu5
_chemical_formula_sum   'Nb4 Sb2 Ru10'
_cell_volume   246.26168960
_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
  Nb  Nb0  1  0.50000000  0.82378542  0.35654544  1.0
  Nb  Nb1  1  0.50000000  0.17621458  0.64345456  1.0
  Nb  Nb2  1  0.50000000  0.32378542  0.14345456  1.0
  Nb  Nb3  1  0.50000000  0.67621458  0.85654544  1.0
  Sb  Sb4  1  0.00000000  0.50000000  0.50000000  1.0
  Sb  Sb5  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru6  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru8  1  0.00000000  0.56083688  0.24223354  1.0
  Ru  Ru9  1  0.00000000  0.43916312  0.75776646  1.0
  Ru  Ru10  1  0.00000000  0.06083688  0.25776646  1.0
  Ru  Ru11  1  0.00000000  0.93916312  0.74223354  1.0
  Ru  Ru12  1  0.50000000  0.80295878  0.11319317  1.0
  Ru  Ru13  1  0.50000000  0.19704122  0.88680683  1.0
  Ru  Ru14  1  0.50000000  0.30295878  0.38680683  1.0
  Ru  Ru15  1  0.50000000  0.69704122  0.61319317  1.0

Get direct link