CsAuO

Elasticity Data ELA

MP-ID: mp-9986 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CsAuO

MP-ID

mp-9986

Elements

Sites

Density

7.0717

g/cm³

Volume

324.86

Å³

Cell a

6.2247

Cell b

7.8668

Cell c

7.8668

α Angle

81.00

β Angle

66.68

γ Angle

66.68

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.25	7.2242	7.3	(0,1,0)
16.68	5.3164	16.2	(1,1,1)
16.68	5.3159	32.4	(1,1,0)
16.68	5.3149	16.2	(1,0,0)
17.36	5.1088	3.0	(0,1,-1)
17.36	5.1078	3.0	(0,1,1)
24.16	3.6837	2.2	(1,2,0)
24.16	3.6836	2.1	(1,2,1)
24.16	3.6832	2.2	(1,1,-1)
24.17	3.6826	2.2	(1,0,-1)
24.65	3.6121	23.7	(0,2,0)
27.61	3.2310	8.4	(0,2,-1)
27.61	3.2305	8.4	(0,2,1)
28.68	3.1124	80.8	(2,1,1)
29.90	2.9879	100.0	(1,2,-1)
29.91	2.9878	50.0	(1,2,2)
29.91	2.9870	50.0	(1,-1,-1)
34.78	2.5791	1.6	(1,3,1)
34.79	2.5789	1.6	(1,1,-2)
34.79	2.5786	1.6	(1,0,-2)
35.13	2.5544	2.2	(0,2,-2)
35.14	2.5539	2.2	(0,2,2)
37.34	2.4081	54.0	(0,3,0)
38.16	2.3581	7.1	(2,3,1)

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Energy Properties

Formation Energy/atom

-1.06135

eV/atom

Energy/atom

-4.10462

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1762

eV/atom

Volume/atom

27.07

Å³

c/a Ratio

1.2638

Electronic Properties

Metallic

Non-metal

Band Gap

1.396

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

22.044

GPa

G_VRH

8.773

GPa

Young's Modulus E

23.236

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.513

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.658

Lame λ

16.195

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 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

0.6580

Homogeneous Poisson ν

0.3240

Debye Temperature

149.2

Sound Velocity

1,248.0

m/s

Homogeneity

0.3240

Related Tasks

Related computation task IDs (6)

aaabndhn aaadjtuk aaaekmne aaaenwyt aaaezptz aaafjfci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9986

Reference Citation

The crystal structure and related material properties of CsAuO were obtained from the Materials Project database (MP-ID: mp-9986, 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_CsAuO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22472397
_cell_length_b   7.86678225
_cell_length_c   7.86678285
_cell_angle_alpha   80.99505530
_cell_angle_beta   66.68151110
_cell_angle_gamma   66.68151329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsAuO
_chemical_formula_sum   'Cs4 Au4 O4'
_cell_volume   324.86373874
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.19983519  0.30020821  0.30020821  1.0
  Cs  Cs1  1  0.50000000  0.69987470  0.30012530  1.0
  Cs  Cs2  1  0.50000000  0.30012530  0.69987470  1.0
  Cs  Cs3  1  0.80016481  0.69979179  0.69979179  1.0
  Au  Au4  1  0.85435698  0.00001034  0.29136990  1.0
  Au  Au5  1  0.14564302  0.70863010  -0.00001034  1.0
  Au  Au6  1  0.85435698  0.29136990  0.00001034  1.0
  Au  Au7  1  0.14564302  -0.00001034  0.70863010  1.0
  O  O8  1  0.71864458  0.28142994  0.28142994  1.0
  O  O9  1  0.00000000  0.71866344  0.28133656  1.0
  O  O10  1  -0.00000000  0.28133656  0.71866344  1.0
  O  O11  1  0.28135542  0.71857006  0.71857006  1.0

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