CaZnSe2

Elasticity Data ELA

MP-ID: mp-1018089 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

CaZnSe2

MP-ID

mp-1018089

Elements

Sites

Density

3.8218

g/cm³

Volume

114.45

Å³

Cell a

4.2465

Cell b

4.2465

Cell c

6.3466

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 24)

2θ	d (Å)	I	hkl
13.95	6.3466	11.8	(0,0,1)
20.92	4.2465	1.6	(1,0,0)
25.23	3.5294	100.0	(1,0,1)
29.75	3.0028	1.8	(1,1,0)
35.31	2.5420	7.5	(1,0,2)
41.40	2.1811	45.3	(1,1,2)
42.58	2.1233	24.2	(2,0,0)
45.02	2.0136	2.7	(2,0,1)
48.05	1.8936	11.9	(1,0,3)
50.14	1.8194	29.1	(2,1,1)
52.95	1.7294	6.6	(1,1,3)
56.47	1.6296	3.8	(2,1,2)
58.14	1.5866	2.5	(0,0,4)
61.79	1.5014	7.7	(2,2,0)
61.92	1.4986	1.3	(2,0,3)
62.49	1.4863	3.9	(1,0,4)
66.12	1.4132	8.8	(2,1,3)
67.84	1.3816	5.7	(3,0,1)
74.68	1.2710	4.5	(2,0,4)
74.80	1.2693	1.0	(0,0,5)
77.13	1.2367	13.6	(3,1,2)
78.56	1.2176	4.0	(2,1,4)
78.68	1.2162	1.5	(1,0,5)
81.88	1.1765	2.4	(3,0,3)

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Energy Properties

Formation Energy/atom

-1.40140

eV/atom

Energy/atom

-3.96569

eV/atom

Energy above Hull

0.2035

eV/atom

Uncorrected Energy

-12.4800

eV/atom

Volume/atom

28.61

Å³

c/a Ratio

1.4945

Electronic Properties

Metallic

Non-metal

Band Gap

1.511

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

41.321

GPa

G_VRH

7.128

GPa

Young's Modulus E

20.221

GPa

Poisson Ratio ν

0.418

Pugh Ratio K/G

5.797

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.899

Lame λ

36.569

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

2.8990

Homogeneous Poisson ν

0.4180

Debye Temperature

204.6

Sound Velocity

1,549.9

m/s

Homogeneity

0.4180

Related Tasks

Related computation task IDs (5)

aaacipfv aaadwnyh aaaeolpy aaafczbl aaagizgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018089

Reference Citation

The crystal structure and related material properties of CaZnSe2 were obtained from the Materials Project database (MP-ID: mp-1018089, 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_CaZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24652648
_cell_length_b   4.24652648
_cell_length_c   6.34657326
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnSe2
_chemical_formula_sum   'Ca1 Zn1 Se2'
_cell_volume   114.44767401
_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
  Ca  Ca0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  0.00000000  0.50000000  0.71016648  1.0
  Se  Se3  1  0.50000000  0.00000000  0.28983352  1.0

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