Navigation

HEAS Data Platform · Materials Science Database

CuI

Elasticity Data ELA

MP-ID: mp-22895 · Space group: F-43m (#216)

Basic Information

Formula
CuI
MP-ID
mp-22895
Elements
2
Sites
8
Density
5.8077
g/cm³
Volume
217.82
ų
Cell a
8.5119
Å
Cell b
4.2537
Å
Cell c
7.3704
Å
α Angle
54.71
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
25.64 3.4744 50.0 (0,1,2)
25.64 3.4744 100.0 (2,0,1)
25.66 3.4720 49.9 (0,1,0)
29.69 3.0086 10.3 (2,1,1)
29.70 3.0079 5.2 (0,0,2)
42.48 2.1280 23.4 (4,0,0)
42.49 2.1277 46.8 (2,1,3)
42.50 2.1269 23.3 (0,2,2)
42.51 2.1266 46.8 (2,1,-1)
50.28 1.8147 15.3 (4,1,2)
50.29 1.8144 7.6 (0,1,4)
50.29 1.8143 15.2 (2,2,3)
50.29 1.8143 15.3 (4,1,0)
50.30 1.8140 15.3 (2,0,3)
50.31 1.8136 15.3 (2,2,1)
50.32 1.8133 7.6 (0,1,-2)
52.69 1.7372 1.1 (0,2,4)
52.69 1.7372 2.1 (4,0,2)
52.73 1.7360 1.1 (0,2,0)
61.66 1.5043 14.9 (4,2,2)
61.67 1.5040 7.5 (0,0,4)
67.88 1.3808 6.1 (6,0,1)
67.89 1.3807 6.1 (2,2,5)
67.89 1.3806 6.1 (4,1,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.33634
eV/atom
Energy/atom
-3.14795
eV/atom
Energy above Hull
0.0071
eV/atom
Uncorrected Energy
-2.9585
eV/atom
Volume/atom
27.23
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.176
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
38.237
GPa
GVRH
15.170
GPa
Young's Modulus E
40.194
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.521
Vickers Hardness Est.
0.328
GPa
Ductility
Brittle
Anisotropy
1.144
Lame λ
28.124
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
1.1440
Homogeneous Poisson ν
0.3250
Debye Temperature
258.3
K
Sound Velocity
1,811.0
m/s
Homogeneity
0.3250

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22895
Reference Citation

The crystal structure and related material properties of CuI were obtained from the Materials Project database (MP-ID: mp-22895, 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   8.51185989
_cell_length_b   4.25373943
_cell_length_c   7.37042407
_cell_angle_alpha   54.70741273
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuI
_chemical_formula_sum   'Cu4 I4'
_cell_volume   217.81660491
_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  0.37359918  0.80931052  0.73302109  1.0
  Cu  Cu1  1  0.62640082  0.80931052  0.23302109  1.0
  Cu  Cu2  1  0.87608225  0.79998413  0.73042495  1.0
  Cu  Cu3  1  0.12391775  0.79998413  0.23042495  1.0
  I  I4  1  0.37517429  0.05847051  0.98292879  1.0
  I  I5  1  0.62482571  0.05847051  0.48292879  1.0
  I  I6  1  0.87473816  0.05093485  0.98072417  1.0
  I  I7  1  0.12526184  0.05093485  0.48072417  1.0
Get direct link