Cu9Se8

Traditional Materials TRA

MP-ID: mp-936248 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu9Se8

MP-ID

mp-936248

Elements

Sites

Density

5.8101

g/cm³

Volume

343.99

Å³

Cell a

3.8698

Cell b

3.9069

Cell c

26.2694

α Angle

94.15

β Angle

89.78

γ Angle

119.66

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
3.37	26.1827	32.5	(0,0,1)
6.75	13.0914	1.2	(0,0,2)
13.53	6.5457	2.4	(0,0,4)
16.93	5.2366	5.2	(0,0,5)
20.35	4.3638	5.9	(0,0,6)
23.79	3.7404	4.8	(0,0,7)
26.52	3.3605	2.3	(1,0,0)
26.54	3.3582	4.6	(1,-1,0)
26.61	3.3493	100.0	(1,-1,1)
26.62	3.3488	4.2	(1,0,-1)
26.84	3.3219	2.6	(0,1,1)
26.91	3.3127	3.6	(1,-1,-1)
27.12	3.2875	4.9	(1,-1,2)
27.15	3.2843	5.3	(1,0,-2)
27.25	3.2728	71.2	(0,0,8)
27.71	3.2193	2.0	(1,-1,-2)
27.76	3.2137	4.2	(0,1,2)
28.05	3.1809	2.7	(1,-1,3)
28.10	3.1757	74.3	(1,0,-3)
29.07	3.0722	5.3	(0,1,3)
29.36	3.0422	1.0	(1,-1,4)
29.43	3.0355	6.7	(1,0,-4)
30.71	2.9112	52.3	(0,1,4)
30.73	2.9092	7.4	(0,0,9)

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Energy Properties

Formation Energy/atom

-0.02829

eV/atom

Energy/atom

-12.50556

eV/atom

Energy above Hull

0.1583

eV/atom

Uncorrected Energy

-3.7832

eV/atom

Volume/atom

20.23

Å³

c/a Ratio

6.7884

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

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

0.615

Family

Cu-based Alloy

Matrix Element

Cu · 0.529

Related Tasks

Related computation task IDs (1)

aaacbgzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-936248

Reference Citation

The crystal structure and related material properties of Cu9Se8 were obtained from the Materials Project database (MP-ID: mp-936248, 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_Cu9Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86976000
_cell_length_b   3.90685158
_cell_length_c   26.26943583
_cell_angle_alpha   94.14762286
_cell_angle_beta   89.78446284
_cell_angle_gamma   119.65777536
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu9Se8
_chemical_formula_sum   'Cu9 Se8'
_cell_volume   343.98861546
_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  0.27229500  0.60864900  0.03199300  1.0
  Cu  Cu1  1  0.72528600  0.12844800  0.15319500  1.0
  Cu  Cu2  1  0.37012300  0.41175600  0.21854300  1.0
  Cu  Cu3  1  0.75122800  0.90920900  0.34333900  1.0
  Cu  Cu4  1  0.12513200  0.41294000  0.46545300  1.0
  Cu  Cu5  1  0.49991300  0.91378100  0.59011100  1.0
  Cu  Cu6  1  0.87423800  0.41418300  0.71475300  1.0
  Cu  Cu7  1  0.24828600  0.91392800  0.83828200  1.0
  Cu  Cu8  1  0.59679700  0.40403200  0.95788600  1.0
  Se  Se9  1  0.93839800  0.00642500  0.99569500  1.0
  Se  Se10  1  0.38286300  0.51121500  0.12195600  1.0
  Se  Se11  1  0.71251200  0.02806400  0.25045500  1.0
  Se  Se12  1  0.46646900  0.03054700  0.49819500  1.0
  Se  Se13  1  0.09161600  0.52967200  0.37362400  1.0
  Se  Se14  1  0.84122200  0.53169600  0.62271300  1.0
  Se  Se15  1  0.21534300  0.03310300  0.74647000  1.0
  Se  Se16  1  0.58790500  0.53385100  0.86821000  1.0

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