KAuSe

Elasticity Data ELA

MP-ID: mp-9881 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

KAuSe

MP-ID

mp-9881

Elements

Sites

Density

5.7989

g/cm³

Volume

180.42

Å³

Cell a

5.1844

Cell b

5.1844

Cell c

6.8685

α Angle

90.00

β Angle

90.00

γ Angle

102.24

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
17.50	5.0666	100.0	(1,0,0)
21.80	4.0773	7.7	(1,0,1)
22.03	4.0357	11.8	(1,-1,0)
25.60	3.4795	7.1	(1,-1,1)
25.94	3.4343	3.2	(0,0,2)
27.41	3.2543	51.4	(1,1,0)
31.47	2.8428	60.6	(1,0,2)
34.29	2.6155	42.7	(1,-1,2)
35.43	2.5333	7.6	(2,0,0)
36.13	2.4864	16.2	(2,-1,0)
37.85	2.3768	4.8	(2,0,1)
38.10	2.3622	2.7	(1,1,2)
38.51	2.3379	5.8	(2,-1,1)
43.18	2.0952	10.9	(2,1,0)
43.37	2.0864	1.3	(1,0,3)
44.44	2.0387	41.6	(2,0,2)
44.92	2.0179	5.9	(2,-2,0)
45.01	2.0140	24.8	(2,-1,2)
45.25	2.0040	1.2	(2,1,1)
45.55	1.9914	1.4	(1,-1,3)
46.93	1.9360	1.2	(2,-2,1)
51.06	1.7886	15.6	(2,1,2)
52.61	1.7398	5.9	(2,-2,2)
53.35	1.7171	8.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.89610

eV/atom

Energy/atom

-3.52983

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4932

eV/atom

Volume/atom

30.07

Å³

c/a Ratio

1.3249

Electronic Properties

Metallic

Non-metal

Band Gap

1.822

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

13.450

GPa

G_VRH

5.715

GPa

Young's Modulus E

15.018

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.353

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.061

Lame λ

9.640

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0610

Homogeneous Poisson ν

0.3140

Debye Temperature

124.3

Sound Velocity

1,110.8

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (6)

aaabohrg aaacmxug aaaemawj aaaemyca aaafarby aaafdirt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9881

Reference Citation

The crystal structure and related material properties of KAuSe were obtained from the Materials Project database (MP-ID: mp-9881, 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_KAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18435620
_cell_length_b   5.18435615
_cell_length_c   6.86853415
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.23522930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuSe
_chemical_formula_sum   'K2 Au2 Se2'
_cell_volume   180.41610397
_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  0.36430490  0.63569510  0.75000000  1.0
  K  K1  1  0.63569510  0.36430490  0.25000000  1.0
  Au  Au2  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.78604948  0.21395052  0.75000000  1.0
  Se  Se5  1  0.21395052  0.78604948  0.25000000  1.0

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