Sc3Pb

Traditional Materials TRA

MP-ID: mp-978531 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc3Pb

MP-ID

mp-978531

Elements

Sites

Density

5.9911

g/cm³

Volume

94.81

Å³

Cell a

5.8557

Cell b

5.8557

Cell c

5.8557

α Angle

136.23

β Angle

136.23

γ Angle

63.62

Space Group

I4/mmm

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
17.82	4.9762	25.4	(1,1,-1)
22.24	3.9974	62.2	(1,0,0)
28.93	3.0865	16.8	(0,0,1)
33.94	2.6412	22.6	(2,1,-1)
34.19	2.6229	100.0	(1,1,0)
36.10	2.4881	21.5	(2,2,-2)
41.37	2.1825	29.2	(1,-1,1)
45.38	1.9987	10.5	(2,0,0)
46.90	1.9371	9.6	(2,2,-1)
47.46	1.9156	18.6	(1,0,1)
50.39	1.8111	7.9	(3,2,-2)
54.54	1.6824	12.6	(2,1,0)
55.39	1.6587	1.5	(3,3,-3)
56.05	1.6407	23.4	(3,1,-1)
59.94	1.5433	9.5	(0,0,2)
63.07	1.4740	4.2	(1,1,1)
63.69	1.4611	15.8	(3,3,-2)
64.75	1.4397	3.9	(2,-1,1)
67.17	1.3937	7.0	(3,2,-1)
67.91	1.3803	3.4	(1,-1,2)
69.54	1.3519	3.2	(4,3,-3)
70.70	1.3325	3.0	(3,0,0)
70.84	1.3301	23.0	(2,0,1)
71.43	1.3206	3.0	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.33961

eV/atom

Energy/atom

-22.95976

eV/atom

Energy above Hull

0.0511

eV/atom

Uncorrected Energy

-22.9598

eV/atom

Volume/atom

23.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0039

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 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

0.687

Family

Binary Alloy

Matrix Element

Sc · 0.750

Related Tasks

Related computation task IDs (5)

aaadnzdi aaadvzul aaaelukw aaaetfrk aaafizmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978531

Reference Citation

The crystal structure and related material properties of Sc3Pb were obtained from the Materials Project database (MP-ID: mp-978531, 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_Sc3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85566343
_cell_length_b   5.85566343
_cell_length_c   5.85566343
_cell_angle_alpha   136.23401350
_cell_angle_beta   136.23401350
_cell_angle_gamma   63.61875347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Pb
_chemical_formula_sum   'Sc3 Pb1'
_cell_volume   94.81038849
_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
  Sc  Sc0  1  0.75000000  0.25000000  0.50000000  1.0
  Sc  Sc1  1  0.25000000  0.75000000  0.50000000  1.0
  Sc  Sc2  1  0.50000100  0.50000100  -0.00000000  1.0
  Pb  Pb3  1  0.00000000  0.00000000  0.00000000  1.0

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