CsPb3

Traditional Materials TRA

MP-ID: mp-1183989 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CsPb3

MP-ID

mp-1183989

Elements

Sites

Density

7.3952

g/cm³

Volume

338.84

Å³

Cell a

8.2549

Cell b

8.2549

Cell c

5.7417

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
12.38	7.1490	54.8	(1,0,-1,0)
24.91	3.5745	21.2	(2,0,-2,0)
29.43	3.0345	100.0	(2,0,-2,1)
31.15	2.8708	27.7	(0,0,0,2)
33.15	2.7021	16.9	(3,-1,-2,0)
33.64	2.6641	11.0	(1,0,-1,2)
36.76	2.4449	12.4	(3,-1,-2,1)
37.75	2.3830	2.1	(3,0,-3,0)
40.29	2.2383	12.2	(2,0,-2,2)
41.01	2.2010	32.9	(3,0,-3,1)
43.87	2.0637	8.6	(4,-2,-2,0)
46.13	1.9676	13.7	(3,-1,-2,2)
48.58	1.8742	4.7	(3,1,-4,1)
48.58	1.8742	9.5	(4,-1,-3,1)
49.72	1.8336	2.0	(3,0,-3,2)
51.11	1.7872	2.8	(4,0,-4,0)
53.71	1.7065	1.3	(4,0,-4,1)
54.38	1.6873	18.4	(2,0,-2,3)
54.78	1.6757	9.0	(4,-2,-2,2)
56.08	1.6401	11.6	(5,-2,-3,0)
58.53	1.5770	1.4	(5,-2,-3,1)
59.16	1.5618	3.3	(3,-1,-2,3)
61.08	1.5172	3.3	(4,0,-4,2)
61.61	1.5055	4.9	(5,-1,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.09529

eV/atom

Energy/atom

-3.10677

eV/atom

Energy above Hull

0.0572

eV/atom

Uncorrected Energy

-48.6967

eV/atom

Volume/atom

42.35

Å³

c/a Ratio

0.6956

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.768

Family

Binary Alloy

Matrix Element

Pb · 0.750

Related Tasks

Related computation task IDs (2)

aaaduveb aaaeloym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183989

Reference Citation

The crystal structure and related material properties of CsPb3 were obtained from the Materials Project database (MP-ID: mp-1183989, 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_CsPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25490251
_cell_length_b   8.25490251
_cell_length_c   5.74167687
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999621
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPb3
_chemical_formula_sum   'Cs2 Pb6'
_cell_volume   338.83892314
_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
  Cs  Cs0  1  0.33333300  0.66666700  0.75000000  1.0
  Cs  Cs1  1  0.66666700  0.33333300  0.25000000  1.0
  Pb  Pb2  1  0.12799258  0.25598416  0.25000000  1.0
  Pb  Pb3  1  0.74401584  0.87200742  0.25000000  1.0
  Pb  Pb4  1  0.12799258  0.87200742  0.25000000  1.0
  Pb  Pb5  1  0.87200742  0.74401584  0.75000000  1.0
  Pb  Pb6  1  0.25598416  0.12799258  0.75000000  1.0
  Pb  Pb7  1  0.87200742  0.12799258  0.75000000  1.0

Get direct link