PbSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982261 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

PbSe2

MP-ID

mp-982261

Elements

Sites

Density

7.4067

g/cm³

Volume

163.72

Å³

Cell a

6.0170

Cell b

6.0170

Cell c

6.0170

α Angle

114.87

β Angle

114.87

γ Angle

99.14

Space Group

I4/mcm

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
19.38	4.5801	29.4	(1,-1,0)
22.79	3.9022	1.0	(1,1,-1)
27.54	3.2386	30.1	(1,-1,1)
30.09	2.9703	100.0	(1,1,-2)
32.98	2.7157	27.2	(2,-1,-1)
36.04	2.4921	36.7	(2,0,-2)
39.34	2.2901	13.3	(2,-2,0)
44.22	2.0483	37.7	(2,-2,1)
45.95	1.9751	17.1	(3,-1,-1)
46.55	1.9511	12.9	(2,2,-2)
46.94	1.9355	9.9	(2,1,-3)
50.31	1.8136	9.5	(3,-1,-2)
50.87	1.7950	5.3	(2,2,-3)
52.25	1.7507	5.5	(3,-2,-1)
54.94	1.6713	9.3	(3,1,-3)
60.66	1.5267	1.2	(3,-3,0)
62.05	1.4957	21.7	(3,-1,-3)
62.54	1.4852	7.0	(2,2,-4)
62.87	1.4783	3.2	(4,-1,-2)
64.32	1.4484	7.0	(3,-3,1)
65.67	1.4218	12.6	(4,-2,-1)
66.14	1.4128	23.1	(4,0,-3)
68.26	1.3741	3.2	(3,2,-4)
69.19	1.3579	9.5	(4,-2,-2)

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Energy Properties

Formation Energy/atom

-0.40467

eV/atom

Energy/atom

-28.70742

eV/atom

Energy above Hull

0.0437

eV/atom

Uncorrected Energy

-28.7074

eV/atom

Volume/atom

27.29

Å³

c/a Ratio

1.0000

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

K_VRH

44.759

GPa

G_VRH

18.150

GPa

Young's Modulus E

47.966

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.466

Vickers Hardness Est.

0.792

GPa

Ductility

Brittle

Anisotropy

1.626

Lame λ

32.659

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.673

Family

Binary Alloy

Matrix Element

Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6260

Homogeneous Poisson ν

0.3210

Debye Temperature

209.4

Sound Velocity

1,753.3

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaadmvvs aaadsupf aaaemtqe aaaeuooh aaafxhyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982261

Reference Citation

The crystal structure and related material properties of PbSe2 were obtained from the Materials Project database (MP-ID: mp-982261, 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_PbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01702774
_cell_length_b   6.01702774
_cell_length_c   6.01702774
_cell_angle_alpha   114.87155198
_cell_angle_beta   114.87155198
_cell_angle_gamma   99.13894493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2
_chemical_formula_sum   'Pb2 Se4'
_cell_volume   163.71654310
_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
  Pb  Pb0  1  0.25000100  0.25000100  -0.00000000  1.0
  Pb  Pb1  1  0.75000000  0.75000000  -0.00000000  1.0
  Se  Se2  1  0.62981673  0.12981773  0.75963347  1.0
  Se  Se3  1  0.37018227  0.87018227  0.24036553  1.0
  Se  Se4  1  0.87018227  0.62981673  0.50000000  1.0
  Se  Se5  1  0.12981773  0.37018327  0.50000000  1.0

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