Nb10Ga5B2As

High-Entropy Materials HEA

MP-ID: mp-3294633 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nb10Ga5B2As

MP-ID

mp-3294633

Elements

Sites

Density

8.1137

g/cm³

Volume

281.25

Å³

Cell a

7.7883

Cell b

7.8027

Cell c

5.3474

α Angle

90.00

β Angle

90.00

γ Angle

120.06

Space Group

Amm2

Point Group

mm2

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
13.11	6.7532	6.7	(1,-1,0)
13.13	6.7407	1.9	(1,0,0)
26.40	3.3766	3.0	(2,-2,0)
26.40	3.3766	3.0	(0,2,0)
26.45	3.3703	3.1	(2,0,0)
28.35	3.1479	1.9	(2,-1,1)
33.52	2.6737	41.5	(0,0,2)
35.14	2.5538	31.2	(2,-3,0)
35.19	2.5504	34.3	(3,-2,0)
35.22	2.5484	15.6	(3,-1,0)
35.22	2.5484	15.6	(2,1,0)
36.13	2.4859	29.8	(1,-1,2)
36.14	2.4853	14.9	(1,0,2)
39.09	2.3045	49.8	(2,-3,1)
39.09	2.3045	49.8	(1,-3,1)
39.13	2.3020	100.0	(3,-2,1)
39.16	2.3005	48.5	(3,-1,1)
39.16	2.3005	48.5	(2,1,1)
40.06	2.2511	78.7	(3,-3,0)
40.13	2.2469	38.3	(3,0,0)
40.92	2.2055	71.5	(1,-2,2)
40.94	2.2042	72.0	(2,-1,2)
40.94	2.2042	72.0	(1,1,2)
43.16	2.0961	10.5	(2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.58212

eV/atom

Energy/atom

-19.13517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1352

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

0.6866

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Nb · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

1.1813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1817

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.793

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294633

Reference Citation

The crystal structure and related material properties of Nb10Ga5B2As were obtained from the Materials Project database (MP-ID: mp-3294633, 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_Nb10Ga5B2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78826504
_cell_length_b   7.80268924
_cell_length_c   5.34737916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06129605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb10Ga5B2As
_chemical_formula_sum   'Nb10 Ga5 B2 As1'
_cell_volume   281.24710851
_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  0.66851780  0.33342298  0.49890415  1.0
  Nb  Nb1  1  0.33148220  0.66490718  0.49890415  1.0
  Nb  Nb2  1  0.33148220  0.66490718  0.00109585  1.0
  Nb  Nb3  1  0.66851780  0.33342298  0.00109585  1.0
  Nb  Nb4  1  0.75602476  0.75694169  0.25000000  1.0
  Nb  Nb5  1  0.24397524  0.00091693  0.25000000  1.0
  Nb  Nb6  1  0.00000000  0.24443698  0.25000000  1.0
  Nb  Nb7  1  0.24077059  0.24125603  0.75000000  1.0
  Nb  Nb8  1  0.75922941  0.00048544  0.75000000  1.0
  Nb  Nb9  1  1.00000000  0.75785259  0.75000000  1.0
  Ga  Ga10  1  0.40198486  0.40026380  0.25000000  1.0
  Ga  Ga11  1  0.59801514  0.99827894  0.25000000  1.0
  Ga  Ga12  1  0.00000000  0.60442413  0.25000000  1.0
  Ga  Ga13  1  0.59833090  0.59821337  0.75000000  1.0
  Ga  Ga14  1  0.40166910  0.99988147  0.75000000  1.0
  B  B15  1  1.00000000  0.99877223  0.49812804  1.0
  B  B16  1  1.00000000  0.99877223  0.00187196  1.0
  As  As17  1  0.00000000  0.40284186  0.75000000  1.0

Get direct link