Nb5Ga3

Traditional Materials TRA

MP-ID: mp-30704 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Nb5Ga3

MP-ID

mp-30704

Elements

Sites

Density

7.9081

g/cm³

Volume

282.93

Å³

Cell a

7.8887

Cell b

7.8887

Cell c

7.8887

α Angle

95.93

β Angle

95.93

γ Angle

142.51

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.85	7.4704	2.9	(1,-1,0)
25.78	3.4564	2.6	(2,-1,0)
33.94	2.6412	14.1	(2,-2,2)
35.38	2.5369	48.3	(1,0,-3)
35.41	2.5349	42.0	(1,1,-1)
36.07	2.4901	10.2	(3,-3,0)
37.47	2.4005	15.6	(1,1,-2)
38.09	2.3623	74.4	(3,-3,1)
39.40	2.2868	100.0	(3,-2,1)
39.43	2.2854	14.6	(2,0,-2)
43.13	2.0975	14.1	(3,-1,-1)
44.89	2.0194	24.7	(2,0,-3)
46.57	1.9503	4.7	(3,-2,-3)
49.84	1.8296	24.2	(4,-3,-2)
50.36	1.8118	2.5	(4,-4,1)
52.99	1.7282	13.4	(4,-2,0)
54.97	1.6704	6.7	(4,-4,2)
57.44	1.6042	12.8	(3,-1,-4)
58.86	1.5689	2.5	(5,-4,-1)
61.67	1.5040	5.6	(5,-4,-2)
61.69	1.5036	1.6	(1,1,-5)
62.13	1.4941	7.1	(5,-5,0)
63.07	1.4740	20.3	(2,0,-5)
63.55	1.4639	8.4	(4,-1,-2)

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Energy Properties

Formation Energy/atom

-0.17026

eV/atom

Energy/atom

-19.92009

eV/atom

Energy above Hull

0.2531

eV/atom

Uncorrected Energy

-7.5363

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0135

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.676

Family

Binary Alloy

Matrix Element

Nb · 0.625

Related Tasks

Related computation task IDs (5)

aaadnmbb aaadtblr aaaegbvs aaaeuepm aaafdbqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30704

Reference Citation

The crystal structure and related material properties of Nb5Ga3 were obtained from the Materials Project database (MP-ID: mp-30704, 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_Nb5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88873731
_cell_length_b   7.88873731
_cell_length_c   7.88873731
_cell_angle_alpha   95.92647521
_cell_angle_beta   95.92647521
_cell_angle_gamma   142.51339931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Ga3
_chemical_formula_sum   'Nb10 Ga6'
_cell_volume   282.92569219
_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  0.75000000  0.25000000  0.50000000  1.0
  Nb  Nb1  1  0.25000000  0.75000000  0.50000000  1.0
  Nb  Nb2  1  0.07780200  0.76675400  0.84455600  1.0
  Nb  Nb3  1  0.76675400  0.92219800  0.68895200  1.0
  Nb  Nb4  1  0.23324600  0.07780200  0.31104800  1.0
  Nb  Nb5  1  0.92219800  0.23324600  0.15544400  1.0
  Nb  Nb6  1  0.26675400  0.57780200  0.84455600  1.0
  Nb  Nb7  1  0.73324600  0.42219800  0.15544400  1.0
  Nb  Nb8  1  0.42219800  0.26675400  0.68895200  1.0
  Nb  Nb9  1  0.57780200  0.73324600  0.31104800  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga11  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga12  1  0.16591000  0.33409000  0.50000000  1.0
  Ga  Ga13  1  0.33409000  0.83409000  0.16818000  1.0
  Ga  Ga14  1  0.66591000  0.16591000  0.83182000  1.0
  Ga  Ga15  1  0.83409000  0.66591000  0.50000000  1.0

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