Zr5Ga3

传统材料 TRA

MP-ID: mp-1106169 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr5Ga3

MP-ID

mp-1106169

Elements

Sites

Density

6.7564

g/cm³

Volume

327.02

Å³

Cell a

8.0900

Cell b

8.0900

Cell c

5.7696

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

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
12.63	7.0061	8.8	(1,0,-1,0)
25.43	3.5031	3.6	(2,0,-2,0)
25.43	3.5031	7.3	(2,-2,0,0)
31.00	2.8848	32.4	(0,0,0,2)
33.60	2.6675	31.3	(1,0,-1,2)
33.60	2.6675	6.3	(1,-1,0,-2)
33.85	2.6481	21.5	(3,-1,-2,0)
33.85	2.6481	42.9	(3,-2,-1,0)
37.37	2.4067	80.4	(3,-1,-2,1)
37.37	2.4067	96.5	(3,-1,-2,-1)
37.37	2.4067	16.1	(2,-3,1,-1)
38.32	2.3487	100.0	(2,-1,-1,2)
38.32	2.3487	50.0	(2,-1,-1,-2)
38.55	2.3354	27.7	(3,0,-3,0)
38.55	2.3354	55.5	(3,-3,0,0)
40.51	2.2269	5.3	(2,0,-2,2)
40.51	2.2269	5.3	(2,0,-2,-2)
46.75	1.9432	1.1	(3,1,-4,0)
46.75	1.9432	4.3	(4,-1,-3,0)
46.75	1.9432	1.1	(3,-4,1,0)
47.65	1.9086	10.4	(4,-2,-2,1)
47.65	1.9086	2.1	(2,-4,2,-1)
49.50	1.8415	2.7	(4,-1,-3,1)
49.50	1.8415	9.6	(4,-1,-3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.58961

eV/atom

Energy/atom

-19.09927

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0993

eV/atom

Volume/atom

20.44

Å³

c/a Ratio

0.7132

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4719

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.844

Family

Zr-based Alloy

Matrix Element

Zr · 0.625

Related Tasks

Related computation task IDs (5)

aaadnngu aaadtgcx aaaelauf aaaeudqi aaafwzrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106169

Reference Citation

The crystal structure and related material properties of Zr5Ga3 were obtained from the Materials Project database (MP-ID: mp-1106169, 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_Zr5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08999735
_cell_length_b   8.08999597
_cell_length_c   5.76959481
_cell_angle_alpha   90.00001652
_cell_angle_beta   89.99998348
_cell_angle_gamma   119.99999182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Ga3
_chemical_formula_sum   'Zr10 Ga6'
_cell_volume   327.01875927
_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
  Zr  Zr0  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr4  1  0.75733280  0.75733280  0.75000000  1.0
  Zr  Zr5  1  0.24266720  0.00000000  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.24266720  0.75000000  1.0
  Zr  Zr7  1  0.24266720  0.24266720  0.25000000  1.0
  Zr  Zr8  1  0.75733280  -0.00000000  0.25000000  1.0
  Zr  Zr9  1  -0.00000000  0.75733280  0.25000000  1.0
  Ga  Ga10  1  0.39247542  0.39247542  0.75000000  1.0
  Ga  Ga11  1  0.60752458  0.00000000  0.75000000  1.0
  Ga  Ga12  1  0.00000000  0.60752458  0.75000000  1.0
  Ga  Ga13  1  0.60752458  0.60752458  0.25000000  1.0
  Ga  Ga14  1  0.39247542  -0.00000000  0.25000000  1.0
  Ga  Ga15  1  -0.00000000  0.39247542  0.25000000  1.0

Get direct link