ZnCdSe2

Elasticity Data ELA

MP-ID: mp-1017534 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

ZnCdSe2

MP-ID

mp-1017534

Elements

Sites

Density

5.4284

g/cm³

Volume

102.70

Å³

Cell a

4.1505

Cell b

4.1505

Cell c

5.9620

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

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 23)

2θ	d (Å)	I	hkl
21.41	4.1505	2.6	(1,0,0)
26.16	3.4063	100.0	(1,0,1)
34.05	2.6331	3.8	(1,1,1)
37.13	2.4212	2.7	(1,0,2)
43.26	2.0914	48.7	(1,1,2)
43.61	2.0752	24.8	(2,0,0)
45.65	1.9873	1.1	(0,0,3)
50.95	1.7924	14.3	(1,0,3)
51.57	1.7722	29.7	(2,1,1)
58.59	1.5757	1.4	(2,1,2)
62.29	1.4905	3.5	(0,0,4)
63.39	1.4674	7.8	(2,2,0)
64.97	1.4353	1.6	(2,0,3)
66.67	1.4028	1.1	(1,0,4)
69.27	1.3565	11.0	(2,1,3)
69.78	1.3477	5.8	(3,0,1)
79.11	1.2106	6.9	(2,0,4)
79.85	1.2012	15.4	(3,1,2)
83.11	1.1622	1.3	(2,1,4)
84.55	1.1460	2.8	(1,0,5)
85.52	1.1354	3.1	(3,0,3)
86.01	1.1303	6.7	(3,2,1)
88.51	1.1047	1.3	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.88159

eV/atom

Energy/atom

-3.18448

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-15.1917

eV/atom

Volume/atom

25.68

Å³

c/a Ratio

1.4365

Electronic Properties

Metallic

Non-metal

Band Gap

0.724

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

50.014

GPa

G_VRH

20.132

GPa

Young's Modulus E

53.251

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.484

Vickers Hardness Est.

0.994

GPa

Ductility

Brittle

Anisotropy

0.872

Lame λ

36.593

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8720

Homogeneous Poisson ν

0.3230

Debye Temperature

269.0

Sound Velocity

2,157.3

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (6)

aaaclmcq aaadnzib aaadulis aaaeheev aaaeokuo aaafizod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017534

Reference Citation

The crystal structure and related material properties of ZnCdSe2 were obtained from the Materials Project database (MP-ID: mp-1017534, 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_ZnCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15045226
_cell_length_b   4.15045226
_cell_length_c   5.96197231
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCdSe2
_chemical_formula_sum   'Zn1 Cd1 Se2'
_cell_volume   102.70244913
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Se  Se2  1  -0.00000000  0.50000000  0.72607741  1.0
  Se  Se3  1  0.50000000  -0.00000000  0.27392259  1.0

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