Cu7S4
Traditional Materials TRAMP-ID: mp-624299 · Space group: Pnma (#62)
Basic Information
Formula
Cu7S4
MP-ID
mp-624299
Elements
2
Sites
44
Density
5.7199
g/cm³
Volume
665.48
ų
Cell a
7.8307
Å
Cell b
7.8818
Å
Cell c
10.7822
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.92 | 6.3630 | 12.5 | (0,1,1) |
| 13.98 | 6.3360 | 36.8 | (1,0,1) |
| 17.96 | 4.9383 | 1.0 | (1,1,1) |
| 20.00 | 4.4405 | 1.9 | (1,0,2) |
| 22.99 | 3.8688 | 30.0 | (1,1,2) |
| 26.64 | 3.3464 | 59.9 | (1,2,1) |
| 26.73 | 3.3346 | 100.0 | (2,1,1) |
| 27.27 | 3.2701 | 23.3 | (0,1,3) |
| 27.30 | 3.2665 | 72.6 | (1,0,3) |
| 28.05 | 3.1815 | 1.9 | (0,2,2) |
| 28.17 | 3.1680 | 56.9 | (2,0,2) |
| 29.60 | 3.0176 | 14.3 | (1,1,3) |
| 30.41 | 2.9395 | 3.0 | (2,1,2) |
| 32.23 | 2.7776 | 56.6 | (2,2,0) |
| 33.24 | 2.6956 | 5.0 | (0,0,4) |
| 33.31 | 2.6898 | 64.0 | (2,2,1) |
| 33.86 | 2.6477 | 28.8 | (2,0,3) |
| 35.16 | 2.5526 | 56.5 | (0,3,1) |
| 35.21 | 2.5488 | 62.0 | (1,0,4) |
| 35.38 | 2.5370 | 1.9 | (3,0,1) |
| 35.70 | 2.5149 | 28.7 | (1,2,3) |
| 35.78 | 2.5099 | 20.0 | (2,1,3) |
| 37.04 | 2.4269 | 7.0 | (1,3,1) |
| 37.07 | 2.4251 | 2.2 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.23135
eV/atom
Energy/atom
-10.05533
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0553
eV/atom
Volume/atom
15.12
ų
c/a Ratio
1.3769
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.770
Family
Cu-based Alloy
Matrix Element
Cu · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-624299
Reference Citation
The crystal structure and related material properties of Cu7S4 were obtained from the Materials Project database (MP-ID: mp-624299, 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_Cu7S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83072204
_cell_length_b 7.88182350
_cell_length_c 10.78222293
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu7S4
_chemical_formula_sum 'Cu28 S16'
_cell_volume 665.48277785
_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
Cu Cu0 1 0.51461350 0.75000000 0.15953971 1.0
Cu Cu1 1 0.98538650 0.25000000 0.65953971 1.0
Cu Cu2 1 0.41944059 0.75000000 0.82816961 1.0
Cu Cu3 1 0.51445535 0.75000000 0.41079208 1.0
Cu Cu4 1 0.27820545 0.08848127 0.16099719 1.0
Cu Cu5 1 0.01461350 0.75000000 0.34046029 1.0
Cu Cu6 1 0.34156082 0.02088634 0.44078341 1.0
Cu Cu7 1 0.84156082 0.47911366 0.05921659 1.0
Cu Cu8 1 0.72179455 0.91151873 0.83900281 1.0
Cu Cu9 1 0.22179455 0.58848127 0.66099719 1.0
Cu Cu10 1 0.48554465 0.25000000 0.58920792 1.0
Cu Cu11 1 0.65843918 0.52088634 0.55921659 1.0
Cu Cu12 1 0.72179455 0.58848127 0.83900281 1.0
Cu Cu13 1 0.01445535 0.75000000 0.08920792 1.0
Cu Cu14 1 0.15843918 0.97911366 0.94078341 1.0
Cu Cu15 1 0.22179455 0.91151873 0.66099719 1.0
Cu Cu16 1 0.91944059 0.75000000 0.67183039 1.0
Cu Cu17 1 0.34156082 0.47911366 0.44078341 1.0
Cu Cu18 1 0.84156082 0.02088634 0.05921659 1.0
Cu Cu19 1 0.48538650 0.25000000 0.84046029 1.0
Cu Cu20 1 0.58055941 0.25000000 0.17183039 1.0
Cu Cu21 1 0.77820545 0.08848127 0.33900281 1.0
Cu Cu22 1 0.27820545 0.41151873 0.16099719 1.0
Cu Cu23 1 0.77820545 0.41151873 0.33900281 1.0
Cu Cu24 1 0.65843918 0.97911366 0.55921659 1.0
Cu Cu25 1 0.98554465 0.25000000 0.91079208 1.0
Cu Cu26 1 0.15843918 0.52088634 0.94078341 1.0
Cu Cu27 1 0.08055941 0.25000000 0.32816961 1.0
S S28 1 0.20986154 0.25000000 0.51517281 1.0
S S29 1 0.00873125 -0.00015548 0.23079746 1.0
S S30 1 0.79013846 0.75000000 0.48482719 1.0
S S31 1 0.50873125 0.50015548 0.26920254 1.0
S S32 1 0.49126875 0.49984452 0.73079746 1.0
S S33 1 0.73621200 0.75000000 0.01683828 1.0
S S34 1 0.99126875 0.00015548 0.76920254 1.0
S S35 1 0.23621200 0.75000000 0.48316172 1.0
S S36 1 0.99126875 0.49984452 0.76920254 1.0
S S37 1 0.50873125 -0.00015548 0.26920254 1.0
S S38 1 0.26378800 0.25000000 0.98316172 1.0
S S39 1 0.00873125 0.50015548 0.23079746 1.0
S S40 1 0.29013846 0.75000000 0.01517281 1.0
S S41 1 0.49126875 0.00015548 0.73079746 1.0
S S42 1 0.76378800 0.25000000 0.51683828 1.0
S S43 1 0.70986154 0.25000000 0.98482719 1.0
