Cu9Se8

Traditional Materials TRA

MP-ID: mp-673255 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu9Se8

MP-ID

mp-673255

Elements

Sites

Density

6.0683

g/cm³

Volume

329.35

Å³

Cell a

3.8552

Cell b

3.8724

Cell c

31.0878

α Angle

60.12

β Angle

60.15

γ Angle

60.20

Space Group

Point Group

Crystal System

Triclinic

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
3.48	25.4228	30.4	(0,0,1)
6.95	12.7114	1.3	(0,0,2)
13.93	6.3557	3.2	(0,0,4)
17.44	5.0846	6.7	(0,0,5)
20.97	4.2371	7.6	(0,0,6)
24.51	3.6318	5.5	(0,0,7)
26.55	3.3573	3.1	(0,1,3)
26.63	3.3472	5.3	(0,1,2)
26.67	3.3425	2.9	(1,0,3)
26.70	3.3391	2.7	(1,1,5)
26.75	3.3322	5.0	(1,0,2)
26.77	3.3306	5.1	(1,1,6)
27.05	3.2960	1.0	(1,0,4)
27.18	3.2811	7.4	(0,1,1)
27.30	3.2669	6.1	(1,1,7)
27.30	3.2667	5.3	(1,0,1)
28.08	3.1779	84.7	(0,0,8)
28.17	3.1683	81.8	(0,1,0)
28.27	3.1569	87.4	(1,1,8)
28.28	3.1552	100.0	(1,0,0)
29.55	3.0228	10.4	(0,1,-1)
29.64	3.0140	8.0	(1,1,9)
29.67	3.0112	4.7	(1,0,-1)
31.29	2.8588	5.8	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.17553

eV/atom

Energy/atom

-12.65280

eV/atom

Energy above Hull

0.0111

eV/atom

Uncorrected Energy

-3.9305

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

8.0640

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.529

Element Family

N/A

Solute Fraction

0.471

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.713

Family

Cu-based Alloy

Matrix Element

Cu · 0.529

Related Tasks

Related computation task IDs (2)

aaadjzhi aaaeashp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673255

Reference Citation

The crystal structure and related material properties of Cu9Se8 were obtained from the Materials Project database (MP-ID: mp-673255, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cu9Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85514698
_cell_length_b   3.87238320
_cell_length_c   31.08774664
_cell_angle_alpha   60.12188417
_cell_angle_beta   60.15354332
_cell_angle_gamma   60.20332184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu9Se8
_chemical_formula_sum   'Cu9 Se8'
_cell_volume   329.35176319
_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  0.31231722  0.25339080  0.03069532  1.0
  Cu  Cu1  1  0.25208074  0.25734674  0.15416122  1.0
  Cu  Cu2  1  0.82050742  0.71395982  0.21917329  1.0
  Cu  Cu3  1  0.80797711  0.71308957  0.34521418  1.0
  Cu  Cu4  1  0.81645564  0.72497031  0.46692386  1.0
  Cu  Cu5  1  0.82281479  0.72551338  0.59084259  1.0
  Cu  Cu6  1  0.82327541  0.72635349  0.71482767  1.0
  Cu  Cu7  1  0.82459113  0.73978635  0.83763891  1.0
  Cu  Cu8  1  0.84254509  0.77170157  0.95786083  1.0
  Se  Se9  1  0.07288075  0.00988985  0.99497001  1.0
  Se  Se10  1  0.01124224  0.00367742  0.12250735  1.0
  Se  Se11  1  0.06216350  0.96613712  0.25129545  1.0
  Se  Se12  1  0.06665934  0.97642451  0.49808849  1.0
  Se  Se13  1  0.06344354  0.97115374  0.37418961  1.0
  Se  Se14  1  0.07325709  0.97851768  0.62169247  1.0
  Se  Se15  1  0.07754948  0.98357488  0.74439411  1.0
  Se  Se16  1  0.08123649  0.99951277  0.86639764  1.0

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