Sc6Pb5

Traditional Materials TRA

MP-ID: mp-672313 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Sc6Pb5

MP-ID

mp-672313

Elements

Sites

Density

7.9911

g/cm³

Volume

542.66

Å³

Cell a

6.2555

Cell b

8.9613

Cell c

11.1163

α Angle

113.77

β Angle

106.34

γ Angle

90.00

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
9.14	9.6805	5.3	(0,0,1)
10.88	8.1324	3.5	(0,1,0)
16.93	5.2370	2.9	(0,1,1)
18.33	4.8403	10.1	(0,0,2)
21.86	4.0662	55.7	(0,2,0)
24.87	3.5798	61.0	(1,-2,0)
25.05	3.5546	54.4	(0,1,2)
25.30	3.5204	100.0	(1,-1,2)
27.64	3.2268	1.3	(0,0,3)
28.13	3.1722	8.9	(1,-2,-1)
28.54	3.1277	44.9	(2,0,-1)
30.02	2.9762	6.2	(2,0,-2)
30.28	2.9522	5.8	(0,3,-1)
30.62	2.9193	47.2	(2,1,-1)
32.79	2.7313	47.0	(1,-1,3)
33.04	2.7108	46.2	(0,3,0)
33.37	2.6853	59.6	(2,-1,-2)
33.78	2.6532	36.3	(1,-2,-2)
33.92	2.6428	33.4	(0,1,3)
34.13	2.6270	3.3	(2,0,-3)
34.13	2.6270	3.3	(2,0,1)
34.25	2.6185	1.7	(0,2,2)
34.25	2.6185	1.7	(0,2,-4)
34.54	2.5968	69.4	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.55801

eV/atom

Energy/atom

-32.35952

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3595

eV/atom

Volume/atom

24.67

Å³

c/a Ratio

1.7771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.642

Family

Binary Alloy

Matrix Element

Sc · 0.545

Related Tasks

Related computation task IDs (5)

aaadnzif aaadwkzw aaaekvyu aaaesfus aaafcuoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672313

Reference Citation

The crystal structure and related material properties of Sc6Pb5 were obtained from the Materials Project database (MP-ID: mp-672313, 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_Sc6Pb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25546423
_cell_length_b   8.96131802
_cell_length_c   11.11625136
_cell_angle_alpha   113.77041359
_cell_angle_beta   106.34173601
_cell_angle_gamma   89.99999933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Pb5
_chemical_formula_sum   'Sc12 Pb10'
_cell_volume   542.66163112
_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
  Sc  Sc0  1  0.44499020  0.69499020  0.38998039  1.0
  Sc  Sc1  1  0.64217092  0.03036604  0.28434283  1.0
  Sc  Sc2  1  0.94015873  0.20593260  0.88031846  1.0
  Sc  Sc3  1  0.14217192  0.25397679  0.28434283  1.0
  Sc  Sc4  1  0.85782908  0.74602321  0.71565717  1.0
  Sc  Sc5  1  0.55984127  0.32561514  0.11968154  1.0
  Sc  Sc6  1  0.44015873  0.67438486  0.88031846  1.0
  Sc  Sc7  1  0.55500980  0.30500980  0.61001961  1.0
  Sc  Sc8  1  0.05984127  0.79406740  0.11968154  1.0
  Sc  Sc9  1  0.05500980  0.30500980  0.61001961  1.0
  Sc  Sc10  1  0.35782908  0.96963396  0.71565717  1.0
  Sc  Sc11  1  0.94499020  0.69499020  0.38998039  1.0
  Pb  Pb12  1  0.57548510  0.67635791  0.15097020  1.0
  Pb  Pb13  1  0.79350934  0.98937585  0.58702067  1.0
  Pb  Pb14  1  0.07548510  0.47461229  0.15097020  1.0
  Pb  Pb15  1  0.25000000  0.00000000  -0.00000000  1.0
  Pb  Pb16  1  0.29350934  0.59764382  0.58702067  1.0
  Pb  Pb17  1  0.42451490  0.32364209  0.84902980  1.0
  Pb  Pb18  1  0.70649066  0.40235618  0.41297933  1.0
  Pb  Pb19  1  0.20649066  0.01062415  0.41297933  1.0
  Pb  Pb20  1  0.92451490  0.52538771  0.84902980  1.0
  Pb  Pb21  1  0.75000000  0.00000000  -0.00000000  1.0

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