KZrCuSe3

弹性数据 ELA

MP-ID: mp-9318 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

KZrCuSe3

MP-ID

mp-9318

Elements

Sites

Density

4.7808

g/cm³

Volume

299.23

Å³

Cell a

7.7284

Cell b

7.7284

Cell c

10.2418

α Angle

90.00

β Angle

90.00

γ Angle

150.71

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.84	7.4774	100.0	(1,-1,0)
14.67	6.0391	1.5	(1,-1,1)
17.32	5.1209	1.1	(0,0,2)
21.03	4.2250	1.1	(1,-1,2)
25.11	3.5465	4.2	(1,0,1)
28.75	3.1056	24.2	(1,-1,3)
29.04	3.0752	22.5	(2,-1,0)
29.58	3.0196	9.2	(2,-2,2)
30.35	2.9453	55.9	(2,-1,1)
34.01	2.6364	47.7	(2,-1,2)
35.05	2.5604	24.6	(0,0,4)
35.43	2.5337	7.4	(1,0,3)
37.11	2.4224	12.2	(1,-1,4)
37.88	2.3750	6.9	(3,-2,0)
38.93	2.3136	1.9	(3,-2,1)
39.44	2.2849	2.1	(2,-1,3)
40.24	2.2411	8.7	(3,-3,2)
41.93	2.1546	43.1	(3,-2,2)
42.65	2.1200	3.0	(1,0,4)
42.81	2.1125	5.2	(2,-2,4)
45.03	2.0130	5.8	(3,-3,3)
45.94	1.9756	3.5	(1,-1,5)
46.13	1.9677	2.9	(2,-1,4)
46.48	1.9537	21.1	(1,1,0)

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Energy Properties

Formation Energy/atom

-1.34321

eV/atom

Energy/atom

-5.38754

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.1515

eV/atom

Volume/atom

24.94

Å³

c/a Ratio

1.3252

Electronic Properties

Metallic

Non-metal

Band Gap

0.214

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.478

GPa

G_VRH

18.801

GPa

Young's Modulus E

46.783

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.621

Vickers Hardness Est.

3.323

GPa

Ductility

Ductile

Anisotropy

3.045

Lame λ

17.944

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.0450

Homogeneous Poisson ν

0.2440

Debye Temperature

315.3

Sound Velocity

2,200.1

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (5)

aaadngnd aaadraec aaadyuqm aaaetwdk aaafwzdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9318

Reference Citation

The crystal structure and related material properties of KZrCuSe3 were obtained from the Materials Project database (MP-ID: mp-9318, 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_KZrCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72837802
_cell_length_b   7.72837802
_cell_length_c   10.24176800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.71463646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCuSe3
_chemical_formula_sum   'K2 Zr2 Cu2 Se6'
_cell_volume   299.22803644
_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
  K  K0  1  0.25072700  0.74927300  0.75000000  1.0
  K  K1  1  0.74927300  0.25072700  0.25000000  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.53148700  0.46851300  0.75000000  1.0
  Cu  Cu5  1  0.46851300  0.53148700  0.25000000  1.0
  Se  Se6  1  0.62240200  0.37759800  0.94592300  1.0
  Se  Se7  1  0.06829100  0.93170900  0.25000000  1.0
  Se  Se8  1  0.37759800  0.62240200  0.44592300  1.0
  Se  Se9  1  0.37759800  0.62240200  0.05407700  1.0
  Se  Se10  1  0.62240200  0.37759800  0.55407700  1.0
  Se  Se11  1  0.93170900  0.06829100  0.75000000  1.0

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