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CuI

Elasticity Data ELA

MP-ID: mp-570136 · Space group: P3m1 (#156)

Basic Information

Formula
CuI
MP-ID
mp-570136
Elements
2
Sites
12
Density
5.7414
g/cm³
Volume
330.49
ų
Cell a
4.1306
Å
Cell b
4.1306
Å
Cell c
22.3669
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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 24)
2θd (Å)Ihkl
11.87 7.4556 59.6 (0,0,0,3)
23.87 3.7278 37.8 (0,0,0,6)
24.89 3.5772 35.0 (1,0,-1,0)
25.21 3.5323 59.9 (1,0,-1,1)
26.15 3.4072 36.8 (1,0,-1,2)
27.66 3.2252 80.3 (1,0,-1,3)
29.65 3.0133 4.2 (1,0,-1,4)
32.04 2.7938 3.3 (1,0,-1,5)
32.04 2.7938 1.6 (0,1,-1,5)
34.76 2.5811 22.6 (1,0,-1,6)
34.76 2.5811 11.3 (0,1,-1,6)
37.75 2.3830 16.3 (1,0,-1,7)
40.97 2.2029 17.4 (1,0,-1,8)
43.84 2.0653 90.0 (2,-1,-1,0)
44.38 2.0410 100.0 (1,0,-1,9)
45.58 1.9903 12.5 (2,-1,-1,3)
47.97 1.8965 9.1 (1,0,-1,10)
48.86 1.8639 3.7 (0,0,0,12)
50.52 1.8066 29.1 (2,-1,-1,6)
51.06 1.7886 4.7 (2,0,-2,0)
51.24 1.7829 5.5 (2,0,-2,1)
51.24 1.7829 2.8 (0,2,-2,1)
51.71 1.7677 2.9 (1,0,-1,11)
51.71 1.7677 1.5 (0,1,-1,11)
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Energy Properties

Formation Energy/atom
-0.34307
eV/atom
Energy/atom
-3.15468
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-17.9008
eV/atom
Volume/atom
27.54
ų
c/a Ratio
5.4149

Electronic Properties

Metallic
Non-metal
Band Gap
1.462
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
8.869
GPa
GVRH
6.081
GPa
Young's Modulus E
14.849
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.458
Vickers Hardness Est.
0.697
GPa
Ductility
Ductile
Anisotropy
11.819
Lame λ
4.815
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
11.8190
Homogeneous Poisson ν
0.2210
Debye Temperature
161.8
K
Sound Velocity
1,138.8
m/s
Homogeneity
0.2210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570136
Reference Citation

The crystal structure and related material properties of CuI were obtained from the Materials Project database (MP-ID: mp-570136, 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_CuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13059717
_cell_length_b   4.13059693
_cell_length_c   22.36689185
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuI
_chemical_formula_sum   'Cu6 I6'
_cell_volume   330.49273932
_cell_formula_units_Z   6
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  -0.00000000  0.00000000  0.77981086  1.0
  Cu  Cu1  1  0.33333300  0.66666700  0.05345725  1.0
  Cu  Cu2  1  -0.00000000  0.00000000  0.44694154  1.0
  Cu  Cu3  1  -0.00000000  0.00000000  0.11358403  1.0
  Cu  Cu4  1  0.66666700  0.33333300  0.71870656  1.0
  Cu  Cu5  1  0.33333300  0.66666700  0.38682769  1.0
  I  I6  1  0.00000000  0.00000000  0.33204828  1.0
  I  I7  1  -0.00000000  0.00000000  0.66451174  1.0
  I  I8  1  0.33333300  0.66666700  0.16872841  1.0
  I  I9  1  0.33333300  0.66666700  0.50205739  1.0
  I  I10  1  0.66666700  0.33333300  0.83455067  1.0
  I  I11  1  0.00000000  0.00000000  0.99874657  1.0
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