Nb5Ga3

传统材料 TRA

MP-ID: mp-1105552 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Nb5Ga3

MP-ID

mp-1105552

Elements

Sites

Density

8.0229

g/cm³

Volume

278.88

Å³

Cell a

7.7947

Cell b

7.7947

Cell c

5.3002

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
13.12	6.7504	5.7	(1,0,-1,0)
26.41	3.3752	3.8	(2,0,-2,0)
26.41	3.3752	1.9	(2,-2,0,0)
33.82	2.6501	14.8	(0,0,0,2)
35.17	2.5514	11.6	(2,1,-3,0)
35.17	2.5514	23.1	(3,-1,-2,0)
36.42	2.4668	17.4	(1,0,-1,2)
39.19	2.2989	100.0	(3,-1,-2,1)
40.07	2.2501	43.8	(3,0,-3,0)
41.19	2.1915	72.9	(2,-1,-1,2)
43.41	2.0844	5.5	(2,0,-2,2)
48.63	1.8722	3.2	(4,-1,-3,0)
49.86	1.8290	5.1	(4,-2,-2,1)
51.79	1.7653	9.4	(4,-1,-3,1)
54.36	1.6876	1.3	(4,0,-4,0)
58.82	1.5699	17.2	(4,-2,-2,2)
60.55	1.5291	2.6	(4,-1,-3,2)
62.48	1.4865	10.4	(5,-2,-3,1)
63.11	1.4731	9.2	(5,-1,-4,0)
64.11	1.4525	7.5	(2,1,-3,3)
64.11	1.4525	15.0	(3,-1,-2,3)
65.58	1.4235	8.8	(4,0,-4,2)
65.58	1.4235	4.4	(4,-4,0,2)
69.64	1.3501	3.3	(5,0,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.32732

eV/atom

Energy/atom

-20.07715

eV/atom

Energy above Hull

0.0960

eV/atom

Uncorrected Energy

-7.6934

eV/atom

Volume/atom

17.43

Å³

c/a Ratio

0.6800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.780

Family

Binary Alloy

Matrix Element

Nb · 0.625

Related Tasks

Related computation task IDs (5)

aaaddtcb aaadnggh aaadrary aaaeufub aaafyhkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105552

Reference Citation

The crystal structure and related material properties of Nb5Ga3 were obtained from the Materials Project database (MP-ID: mp-1105552, 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_Nb5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79464561
_cell_length_b   7.79464561
_cell_length_c   5.30021300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999670
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Ga3
_chemical_formula_sum   'Nb10 Ga6'
_cell_volume   278.87958150
_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  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.00000000  1.0
  Nb  Nb2  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb3  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb4  1  0.75552100  0.75552100  0.75000000  1.0
  Nb  Nb5  1  0.24447900  0.00000000  0.75000000  1.0
  Nb  Nb6  1  0.00000000  0.24447900  0.75000000  1.0
  Nb  Nb7  1  0.24447900  0.24447900  0.25000000  1.0
  Nb  Nb8  1  0.75552100  0.00000000  0.25000000  1.0
  Nb  Nb9  1  0.00000000  0.75552100  0.25000000  1.0
  Ga  Ga10  1  0.39538100  0.39538100  0.75000000  1.0
  Ga  Ga11  1  0.60461900  0.00000000  0.75000000  1.0
  Ga  Ga12  1  0.00000000  0.60461900  0.75000000  1.0
  Ga  Ga13  1  0.60461900  0.60461900  0.25000000  1.0
  Ga  Ga14  1  0.39538100  0.00000000  0.25000000  1.0
  Ga  Ga15  1  0.00000000  0.39538100  0.25000000  1.0

Get direct link