Ga3(Ni10B3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977324 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ga3(Ni10B3)2

MP-ID

mp-977324

Elements

Sites

Density

8.5450

g/cm³

Volume

281.37

Å³

Cell a

7.3550

Cell b

7.3550

Cell c

7.3550

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.75	6.0057	2.8	(0,0,1)
14.75	6.0057	2.8	(1,0,0)
14.75	6.0057	2.7	(0,1,0)
14.75	6.0051	2.7	(1,1,1)
28.46	3.1364	1.1	(1,1,-1)
28.46	3.1364	2.3	(1,-1,1)
28.46	3.1363	1.1	(1,0,2)
28.46	3.1363	1.1	(0,1,2)
28.46	3.1363	2.3	(2,1,0)
28.46	3.1363	1.2	(1,2,0)
28.46	3.1363	1.2	(0,2,1)
28.46	3.1361	1.2	(2,1,2)
28.46	3.1361	2.3	(2,2,1)
29.75	3.0028	2.8	(0,0,2)
29.75	3.0028	2.9	(2,0,0)
29.75	3.0028	2.9	(0,2,0)
29.76	3.0025	2.9	(2,2,2)
34.49	2.6005	11.3	(2,0,2)
34.49	2.6005	11.3	(2,2,0)
34.49	2.6005	11.3	(0,2,2)
38.71	2.3260	14.6	(2,1,-1)
38.71	2.3260	29.3	(1,-1,2)
38.71	2.3260	14.6	(2,-1,1)
38.71	2.3260	14.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.33056

eV/atom

Energy/atom

-6.01205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2829

eV/atom

Volume/atom

9.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ni · 0.690

Element Family

3d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

0.3327

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0652

smaller = more stable mixing

VEC

7.828

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.887

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.816

Family

Ni-based Alloy

Matrix Element

Ni · 0.690

Related Tasks

Related computation task IDs (5)

aaadntov aaadwooz aaaerzmm aaafcmtw aaagbkcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977324

Reference Citation

The crystal structure and related material properties of Ga3(Ni10B3)2 were obtained from the Materials Project database (MP-ID: mp-977324, 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_Ga3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35497135
_cell_length_b   7.35495084
_cell_length_c   7.35497709
_cell_angle_alpha   60.00486018
_cell_angle_beta   60.00482974
_cell_angle_gamma   60.00482355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3(Ni10B3)2
_chemical_formula_sum   'Ga3 Ni20 B6'
_cell_volume   281.36800917
_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
  Ga  Ga0  1  0.00001113  0.00001176  -0.00000569  1.0
  Ga  Ga1  1  0.24996078  0.25001144  0.24993096  1.0
  Ga  Ga2  1  0.75003242  0.74998283  0.75007672  1.0
  Ni  Ni3  1  0.33754496  0.00003006  0.00002778  1.0
  Ni  Ni4  1  -0.00001153  0.33754332  0.66249627  1.0
  Ni  Ni5  1  0.66243176  -0.00002339  -0.00002427  1.0
  Ni  Ni6  1  0.00002718  0.66244920  0.33751151  1.0
  Ni  Ni7  1  0.00002044  0.33757146  0.00002047  1.0
  Ni  Ni8  1  0.00004334  0.00004557  0.33751019  1.0
  Ni  Ni9  1  0.33750930  -0.00000290  0.66251399  1.0
  Ni  Ni10  1  0.33753316  0.66245793  0.00001080  1.0
  Ni  Ni11  1  0.66248467  0.00002046  0.33749352  1.0
  Ni  Ni12  1  -0.00003063  -0.00003096  0.66246451  1.0
  Ni  Ni13  1  -0.00001445  0.66240528  -0.00001570  1.0
  Ni  Ni14  1  0.66247586  0.33754976  -0.00000531  1.0
  Ni  Ni15  1  0.38224266  0.38227818  0.38221615  1.0
  Ni  Ni16  1  0.38217348  0.38220902  0.85333130  1.0
  Ni  Ni17  1  0.85331550  0.38222332  0.38216058  1.0
  Ni  Ni18  1  0.38220466  0.85329894  0.38217706  1.0
  Ni  Ni19  1  0.61775696  0.61771804  0.61778971  1.0
  Ni  Ni20  1  0.61781523  0.61777882  0.14667488  1.0
  Ni  Ni21  1  0.61778028  0.14670925  0.61781343  1.0
  Ni  Ni22  1  0.14669172  0.61776139  0.61783163  1.0
  B  B23  1  0.72401673  0.72401459  0.27598048  1.0
  B  B24  1  0.27598248  0.27598431  0.72402037  1.0
  B  B25  1  0.27598228  0.72401345  0.72401689  1.0
  B  B26  1  0.72401398  0.27598385  0.72401527  1.0
  B  B27  1  0.72401806  0.27598737  0.27598253  1.0
  B  B28  1  0.27598658  0.72401666  0.27598398  1.0

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