Cu9O13

Traditional Materials TRA

MP-ID: mp-1045694 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cu9O13

MP-ID

mp-1045694

Elements

Sites

Density

5.5790

g/cm³

Volume

232.13

Å³

Cell a

5.1349

Cell b

5.1349

Cell c

16.2204

α Angle

81.39

β Angle

81.39

γ Angle

33.33

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
5.52	16.0211	5.4	(0,0,1)
11.05	8.0106	100.0	(0,0,2)
16.60	5.3404	4.9	(0,0,3)
18.26	4.8588	18.3	(1,1,0)
19.84	4.4760	13.9	(1,1,2)
19.91	4.4601	3.3	(1,1,-1)
22.19	4.0053	8.4	(0,0,4)
22.84	3.8933	4.0	(1,1,-2)
26.54	3.3589	1.3	(1,1,4)
26.66	3.3432	1.1	(1,1,-3)
27.84	3.2042	3.1	(0,0,5)
30.94	2.8906	5.9	(1,1,5)
31.08	2.8777	5.7	(1,1,-4)
31.74	2.8188	2.8	(1,0,0)
31.99	2.7979	8.1	(1,0,1)
32.50	2.7549	11.3	(1,0,-1)
33.21	2.6975	11.5	(1,0,2)
33.56	2.6702	1.0	(0,0,6)
34.20	2.6220	12.9	(1,0,-2)
35.33	2.5408	6.1	(1,0,3)
35.75	2.5116	33.6	(1,1,6)
35.90	2.5013	31.1	(1,1,-5)
36.53	2.4596	20.0	(2,2,1)
36.72	2.4475	11.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.66658

eV/atom

Energy/atom

-5.26733

eV/atom

Energy above Hull

0.1936

eV/atom

Uncorrected Energy

-4.8614

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

3.1589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2930

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.591

Element Family

N/A

Solute Fraction

0.409

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

Binary Alloy

Matrix Element

O · 0.591

Related Tasks

Related computation task IDs (2)

aaachmyu aaadwzqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045694

Reference Citation

The crystal structure and related material properties of Cu9O13 were obtained from the Materials Project database (MP-ID: mp-1045694, 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_Cu9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13490074
_cell_length_b   5.13490074
_cell_length_c   16.22035609
_cell_angle_alpha   81.39080103
_cell_angle_beta   81.39080103
_cell_angle_gamma   33.33349332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu9O13
_chemical_formula_sum   'Cu9 O13'
_cell_volume   232.13107906
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.35252800  0.35252800  0.04187700  1.0
  Cu  Cu2  1  0.64747200  0.64747200  0.95812300  1.0
  Cu  Cu3  1  0.25117300  0.25117300  0.41752700  1.0
  Cu  Cu4  1  0.74882700  0.74882700  0.58247300  1.0
  Cu  Cu5  1  0.06063800  0.06063800  0.12392800  1.0
  Cu  Cu6  1  0.93936200  0.93936200  0.87607200  1.0
  Cu  Cu7  1  0.00607900  0.00607900  0.32985700  1.0
  Cu  Cu8  1  0.99392100  0.99392100  0.67014300  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.11655000  0.11655000  0.22611900  1.0
  O  O11  1  0.88345000  0.88345000  0.77388100  1.0
  O  O12  1  0.69863000  0.69863000  0.06804200  1.0
  O  O13  1  0.30137000  0.30137000  0.93195800  1.0
  O  O14  1  0.43171700  0.43171700  0.13802000  1.0
  O  O15  1  0.56828300  0.56828300  0.86198000  1.0
  O  O16  1  0.38295500  0.38295500  0.32333900  1.0
  O  O17  1  0.61704500  0.61704500  0.67666100  1.0
  O  O18  1  0.60740300  0.60740300  0.38866100  1.0
  O  O19  1  0.39259700  0.39259700  0.61133900  1.0
  O  O20  1  0.86538700  0.86538700  0.47391400  1.0
  O  O21  1  0.13461300  0.13461300  0.52608600  1.0

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