Ba3Pb5

Traditional Materials TRA

MP-ID: mp-630923 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ba3Pb5

MP-ID

mp-630923

Elements

Sites

Density

7.9720

g/cm³

Volume

603.22

Å³

Cell a

7.3128

Cell b

7.3128

Cell c

11.5054

α Angle

90.00

β Angle

90.00

γ Angle

101.36

Space Group

Cmcm

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
14.56	6.0848	27.3	(1,0,1)
15.40	5.7527	3.7	(0,0,2)
15.66	5.6575	4.8	(1,-1,0)
19.15	4.6336	6.0	(1,1,0)
19.79	4.4869	2.0	(0,1,2)
19.79	4.4869	2.0	(1,0,2)
24.67	3.6086	5.3	(1,1,2)
24.84	3.5847	1.0	(2,0,0)
25.50	3.4934	1.7	(2,-1,0)
26.04	3.4225	14.2	(2,0,1)
26.36	3.3817	10.2	(1,0,3)
26.67	3.3427	9.0	(2,-1,1)
29.36	3.0424	100.0	(2,0,2)
29.92	2.9860	13.6	(1,-2,2)
29.92	2.9860	13.6	(2,-1,2)
29.99	2.9800	32.4	(2,1,0)
30.25	2.9544	4.3	(1,1,3)
31.09	2.8763	30.3	(0,0,4)
31.63	2.8288	23.9	(2,-2,0)
33.57	2.6695	1.5	(1,0,4)
34.24	2.6188	29.7	(2,0,3)
34.74	2.5826	39.3	(2,-1,3)
38.25	2.3531	1.9	(2,1,3)
38.47	2.3399	2.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.50614

eV/atom

Energy/atom

-3.54616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.7479

eV/atom

Volume/atom

37.70

Å³

c/a Ratio

1.5733

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

Pb · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.764

Family

Binary Alloy

Matrix Element

Pb · 0.625

Related Tasks

Related computation task IDs (5)

aaadnkus aaadtgfz aaaekzlw aaaetnut aaafboqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-630923

Reference Citation

The crystal structure and related material properties of Ba3Pb5 were obtained from the Materials Project database (MP-ID: mp-630923, 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_Ba3Pb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31282284
_cell_length_b   7.31282399
_cell_length_c   11.50537272
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.36374457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Pb5
_chemical_formula_sum   'Ba6 Pb10'
_cell_volume   603.21539693
_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
  Ba  Ba0  1  0.86000867  0.86000867  0.75000000  1.0
  Ba  Ba1  1  0.70663479  0.29336521  0.50000000  1.0
  Ba  Ba2  1  0.29336521  0.70663479  0.50000000  1.0
  Ba  Ba3  1  0.29336521  0.70663479  -0.00000000  1.0
  Ba  Ba4  1  0.13999133  0.13999133  0.25000000  1.0
  Ba  Ba5  1  0.70663479  0.29336521  -0.00000000  1.0
  Pb  Pb6  1  0.41174569  0.01488021  0.75000000  1.0
  Pb  Pb7  1  0.98511979  0.58825431  0.25000000  1.0
  Pb  Pb8  1  0.19629684  0.19629684  0.55573394  1.0
  Pb  Pb9  1  0.19629684  0.19629684  0.94426606  1.0
  Pb  Pb10  1  0.54449020  0.54449020  0.25000000  1.0
  Pb  Pb11  1  0.80370316  0.80370316  0.44426606  1.0
  Pb  Pb12  1  0.45550980  0.45550980  0.75000000  1.0
  Pb  Pb13  1  0.58825431  0.98511979  0.25000000  1.0
  Pb  Pb14  1  0.01488021  0.41174569  0.75000000  1.0
  Pb  Pb15  1  0.80370316  0.80370316  0.05573394  1.0

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