CdSe

Elasticity Data ELA

MP-ID: mp-1070 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CdSe

MP-ID

mp-1070

Elements

Sites

Density

5.4801

g/cm³

Volume

115.97

Å³

Cell a

4.3461

Cell b

4.3461

Cell c

7.0898

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
23.64	3.7638	100.0	(1,0,-1,0)
25.12	3.5449	59.8	(0,0,0,2)
26.82	3.3244	75.1	(1,0,-1,1)
34.76	2.5806	12.7	(1,0,-1,2)
34.76	2.5806	25.5	(1,-1,0,2)
41.56	2.1730	58.8	(2,-1,-1,0)
41.56	2.1730	29.4	(1,-2,1,0)
45.31	2.0015	29.1	(1,0,-1,3)
45.31	2.0015	58.2	(1,-1,0,3)
48.37	1.8819	4.7	(2,0,-2,0)
48.37	1.8819	4.7	(2,-2,0,0)
48.37	1.8819	4.7	(0,2,-2,0)
49.18	1.8527	37.1	(2,-1,-1,2)
49.18	1.8527	18.5	(1,-2,1,2)
50.15	1.8189	8.6	(2,0,-2,1)
50.15	1.8189	4.3	(0,2,-2,1)
55.26	1.6622	3.2	(2,0,-2,2)
55.26	1.6622	6.5	(2,-2,0,2)
63.16	1.4722	10.4	(2,0,-2,3)
63.16	1.4722	20.9	(2,-2,0,3)
65.63	1.4226	3.6	(3,-1,-2,0)
65.63	1.4226	3.6	(2,1,-3,0)
65.63	1.4226	3.6	(2,-3,1,0)
67.11	1.3948	1.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.83761

eV/atom

Energy/atom

-3.06557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9586

eV/atom

Volume/atom

28.99

Å³

c/a Ratio

1.6313

Electronic Properties

Metallic

Non-metal

Band Gap

0.559

Direct Gap

Yes

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

44.379

GPa

G_VRH

15.155

GPa

Young's Modulus E

40.819

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.928

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.181

Lame λ

34.276

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1810

Homogeneous Poisson ν

0.3470

Debye Temperature

216.2

Sound Velocity

1,868.9

m/s

Homogeneity

0.3470

Related Tasks

Related computation task IDs (6)

aaaciqfq aaacmypj aaaehbsv aaaeuhyk aaafalhe aaafwxcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070

Reference Citation

The crystal structure and related material properties of CdSe were obtained from the Materials Project database (MP-ID: mp-1070, 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

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Raw CIF Data

# generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34608591
_cell_length_b   4.34608486
_cell_length_c   7.08983988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSe
_chemical_formula_sum   'Cd2 Se2'
_cell_volume   115.97478238
_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
  Cd  Cd0  1  0.66666700  0.33333300  0.49995336  1.0
  Cd  Cd1  1  0.33333300  0.66666700  -0.00004664  1.0
  Se  Se2  1  0.66666700  0.33333300  0.87590664  1.0
  Se  Se3  1  0.33333300  0.66666700  0.37590664  1.0

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