GaPb3

Traditional Materials TRA

MP-ID: mp-1184450 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaPb3

MP-ID

mp-1184450

Elements

Sites

Density

9.8096

g/cm³

Volume

234.05

Å³

Cell a

6.8165

Cell b

6.8165

Cell c

5.8164

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
15.01	5.9033	2.4	(1,0,-1,0)
21.45	4.1432	12.8	(1,0,-1,1)
26.15	3.4083	4.6	(2,-1,-1,0)
30.28	2.9516	7.5	(2,-2,0,0)
30.28	2.9516	15.0	(2,0,-2,0)
30.74	2.9082	29.0	(0,0,0,2)
34.06	2.6321	100.0	(2,0,-2,1)
40.43	2.2312	1.1	(3,-1,-2,0)
40.79	2.2123	3.0	(2,-1,-1,2)
43.44	2.0832	2.8	(3,-1,-2,1)
43.70	2.0716	16.9	(2,0,-2,2)
46.13	1.9678	1.1	(3,0,-3,0)
49.48	1.8420	1.5	(1,0,-1,3)
51.63	1.7702	1.6	(3,-1,-2,2)
53.79	1.7041	18.4	(4,-2,-2,0)
56.46	1.6298	1.2	(3,0,-3,2)
56.81	1.6205	23.7	(2,0,-2,3)
58.57	1.5760	1.8	(4,-1,-3,1)
62.98	1.4758	2.9	(4,0,-4,0)
63.25	1.4703	22.8	(4,-2,-2,2)
64.03	1.4541	3.7	(0,0,0,4)
65.22	1.4305	15.6	(4,0,-4,1)
71.53	1.3190	1.6	(5,-2,-3,1)
71.72	1.3161	1.3	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

0.07882

eV/atom

Energy/atom

-44.99573

eV/atom

Energy above Hull

0.0788

eV/atom

Uncorrected Energy

-3.4627

eV/atom

Volume/atom

29.26

Å³

c/a Ratio

0.8533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.834

Family

Binary Alloy

Matrix Element

Pb · 0.750

Related Tasks

Related computation task IDs (5)

aaadofvv aaadvccm aaadxebw aaaeqhlu aaafbflf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184450

Reference Citation

The crystal structure and related material properties of GaPb3 were obtained from the Materials Project database (MP-ID: mp-1184450, 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_GaPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81650432
_cell_length_b   6.81650432
_cell_length_c   5.81642000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPb3
_chemical_formula_sum   'Ga2 Pb6'
_cell_volume   234.05062538
_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
  Ga  Ga0  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.25000000  1.0
  Pb  Pb2  1  0.16993600  0.33987200  0.25000000  1.0
  Pb  Pb3  1  0.66012800  0.83006400  0.25000000  1.0
  Pb  Pb4  1  0.16993600  0.83006400  0.25000000  1.0
  Pb  Pb5  1  0.83006400  0.66012800  0.75000000  1.0
  Pb  Pb6  1  0.33987200  0.16993600  0.75000000  1.0
  Pb  Pb7  1  0.83006400  0.16993600  0.75000000  1.0

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