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Cu9S16

Traditional Materials TRA

MP-ID: mp-685056 · Space group: R3m (#160)

Basic Information

Formula
Cu9S16
MP-ID
mp-685056
Elements
2
Sites
25
Density
3.4275
g/cm³
Volume
525.64
ų
Cell a
3.6175
Å
Cell b
3.6175
Å
Cell c
57.1652
Å
α Angle
59.59
°
β Angle
59.59
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 6)
2θd (Å)Ihkl
1.90 46.3805 100.0 (0,0,1)
29.71 3.0067 1.7 (1,0,1)
30.32 2.9474 3.2 (1,0,0)
30.85 2.8988 1.0 (0,0,16)
50.46 1.8088 1.6 (1,-1,0)
51.14 1.7861 2.2 (1,0,-16)
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Energy Properties

Formation Energy/atom
0.37074
eV/atom
Energy/atom
-8.67589
eV/atom
Energy above Hull
0.5707
eV/atom
Uncorrected Energy
-3.6651
eV/atom
Volume/atom
21.03
ų
c/a Ratio
15.8023

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.9751
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.009460
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.640
Element Family
N/A
Solute Fraction
0.360
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.487
Family
Binary Alloy
Matrix Element
S · 0.640

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-685056
Reference Citation

The crystal structure and related material properties of Cu9S16 were obtained from the Materials Project database (MP-ID: mp-685056, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cu9S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61751621
_cell_length_b   3.61751648
_cell_length_c   57.16522513
_cell_angle_alpha   59.58536254
_cell_angle_beta   59.58536039
_cell_angle_gamma   60.00000371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu9S16
_chemical_formula_sum   'Cu9 S16'
_cell_volume   525.63887532
_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  0.49942600  0.49942600  0.09385800  1.0
  Cu  Cu1  1  0.24761700  0.24761700  0.51607200  1.0
  Cu  Cu2  1  0.75675800  0.75675800  0.60810800  1.0
  Cu  Cu3  1  0.74865900  0.74865900  0.67212600  1.0
  Cu  Cu4  1  0.74839400  0.74839400  0.73467600  1.0
  Cu  Cu5  1  0.74839200  0.74839200  0.79717600  1.0
  Cu  Cu6  1  0.74864300  0.74864300  0.85962900  1.0
  Cu  Cu7  1  0.74878700  0.74878700  0.92210200  1.0
  Cu  Cu8  1  0.74331700  0.74331700  0.98562800  1.0
  S  S9  1  0.99594100  0.99594100  0.00076100  1.0
  S  S10  1  0.97034100  0.97034100  0.06806100  1.0
  S  S11  1  0.02603300  0.02603300  0.12011900  1.0
  S  S12  1  0.99324900  0.99324900  0.18876600  1.0
  S  S13  1  0.99908300  0.99908300  0.25017200  1.0
  S  S14  1  0.99845300  0.99845300  0.37529000  1.0
  S  S15  1  0.00909300  0.00909300  0.43579500  1.0
  S  S16  1  0.00178500  0.00178500  0.31216500  1.0
  S  S17  1  0.00429900  0.00429900  0.49919400  1.0
  S  S18  1  0.00218700  0.00218700  0.56209000  1.0
  S  S19  1  0.00202100  0.00202100  0.68712100  1.0
  S  S20  1  0.00155400  0.00155400  0.74970900  1.0
  S  S21  1  0.00370600  0.00370600  0.62430500  1.0
  S  S22  1  0.00198300  0.00198300  0.81212800  1.0
  S  S23  1  0.00105300  0.00105300  0.87480300  1.0
  S  S24  1  0.99922400  0.99922400  0.93764500  1.0
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