Nb10Ga5GeB2

High-Entropy Materials HEA

MP-ID: mp-3296655 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nb10Ga5GeB2

MP-ID

mp-3296655

Elements

Sites

Density

8.0845

g/cm³

Volume

281.79

Å³

Cell a

7.7967

Cell b

7.8008

Cell c

5.3509

α Angle

90.00

β Angle

90.00

γ Angle

120.02

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	6.7545	4.6	(1,-1,0,0)
13.11	6.7510	1.7	(1,0,-1,0)
26.39	3.3772	4.2	(2,-2,0,0)
26.40	3.3755	2.2	(2,0,-2,0)
28.32	3.1508	1.4	(2,-1,-1,1)
33.49	2.6755	28.6	(0,0,0,2)
35.15	2.5533	21.8	(2,-3,1,0)
35.16	2.5524	23.0	(3,-2,-1,0)
35.17	2.5518	21.8	(3,-1,-2,0)
36.11	2.4874	20.5	(1,-1,0,2)
36.11	2.4873	10.3	(1,0,-1,2)
39.09	2.3044	68.5	(2,-3,1,1)
39.10	2.3037	68.5	(3,-2,-1,1)
39.11	2.3033	67.8	(3,-1,-2,1)
40.05	2.2515	54.9	(3,-3,0,0)
40.07	2.2503	26.9	(3,0,-3,0)
40.90	2.2063	49.9	(1,-2,1,2)
40.91	2.2059	100.0	(2,-1,-1,2)
43.14	2.0971	7.5	(2,-2,0,2)
43.15	2.0967	4.1	(2,0,-2,2)
46.60	1.9492	2.0	(4,-2,-2,0)
48.59	1.8736	2.0	(3,-4,1,0)
48.61	1.8731	1.8	(4,-3,-1,0)
48.63	1.8725	2.3	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.56418

eV/atom

Energy/atom

-19.07081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0708

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

0.6863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

1.0413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1619

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.839

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296655

Reference Citation

The crystal structure and related material properties of Nb10Ga5GeB2 were obtained from the Materials Project database (MP-ID: mp-3296655, 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_Nb10Ga5GeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79670371
_cell_length_b   7.80075924
_cell_length_c   5.35089269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01720472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb10Ga5GeB2
_chemical_formula_sum   'Nb10 Ga5 Ge1 B2'
_cell_volume   281.79251923
_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  0.66784101  0.33336646  0.49960663  1.0
  Nb  Nb1  1  0.33215899  0.66552644  0.49960663  1.0
  Nb  Nb2  1  0.33215899  0.66552644  0.00039337  1.0
  Nb  Nb3  1  0.66784101  0.33336646  0.00039337  1.0
  Nb  Nb4  1  0.75635373  0.75663598  0.25000000  1.0
  Nb  Nb5  1  0.24364627  0.00028224  0.25000000  1.0
  Nb  Nb6  1  1.00000000  0.24471926  0.25000000  1.0
  Nb  Nb7  1  0.24202778  0.24253904  0.75000000  1.0
  Nb  Nb8  1  0.75797222  0.00051125  0.75000000  1.0
  Nb  Nb9  1  0.00000000  0.75703206  0.75000000  1.0
  Ga  Ga10  1  0.40172274  0.40065987  0.25000000  1.0
  Ga  Ga11  1  0.59827726  0.99893813  0.25000000  1.0
  Ga  Ga12  1  0.00000000  0.60171504  0.25000000  1.0
  Ga  Ga13  1  0.59874835  0.59862227  0.75000000  1.0
  Ga  Ga14  1  0.40125165  0.99987392  0.75000000  1.0
  Ge  Ge15  1  1.00000000  0.40200833  0.75000000  1.0
  B  B16  1  1.00000000  0.99933791  0.49843769  1.0
  B  B17  1  1.00000000  0.99933791  0.00156231  1.0

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