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CsVI3

Elasticity Data ELA

MP-ID: mp-22991 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsVI3
MP-ID
mp-22991
Elements
3
Sites
10
Density
4.5965
g/cm³
Volume
407.91
ų
Cell a
8.2311
Å
Cell b
8.2311
Å
Cell c
6.9511
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
12.42 7.1294 8.7 (1,0,-1,0)
12.42 7.1279 4.3 (1,-1,0,0)
21.59 4.1156 1.7 (2,-1,-1,0)
24.98 3.5647 14.3 (2,0,-2,0)
24.99 3.5639 7.1 (2,-2,0,0)
25.63 3.4755 34.5 (0,0,0,2)
28.13 3.1719 100.0 (2,0,-2,1)
28.14 3.1714 50.0 (2,-2,0,1)
36.09 2.4885 24.6 (2,0,-2,2)
36.10 2.4882 12.3 (2,-2,0,2)
42.45 2.1296 1.3 (2,1,-3,2)
42.45 2.1294 1.3 (3,-1,-2,2)
42.45 2.1293 1.3 (3,-2,-1,2)
43.99 2.0582 11.5 (2,2,-4,0)
44.00 2.0578 11.5 (4,-2,-2,0)
44.00 2.0578 11.5 (2,-4,2,0)
46.76 1.9427 24.3 (2,0,-2,3)
46.76 1.9426 12.2 (2,-2,0,3)
51.26 1.7823 1.9 (4,0,-4,0)
51.61 1.7710 9.6 (2,2,-4,2)
51.62 1.7707 19.3 (4,-2,-2,2)
52.67 1.7378 6.9 (0,0,0,4)
53.04 1.7265 16.1 (4,0,-4,1)
53.05 1.7262 8.1 (4,-4,0,1)
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Energy Properties

Formation Energy/atom
-1.14028
eV/atom
Energy/atom
-4.05307
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8193
eV/atom
Volume/atom
40.79
ų
c/a Ratio
0.8445

Electronic Properties

Metallic
Non-metal
Band Gap
0.594
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.014710
μB/ų

Elastic Properties

KVRH
9.676
GPa
GVRH
2.679
GPa
Young's Modulus E
7.358
GPa
Poisson Ratio ν
0.373
Pugh Ratio K/G
3.612
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
24.702
Lame λ
7.890
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
24.7020
Homogeneous Poisson ν
0.3730
Debye Temperature
166.0
K
Sound Velocity
861.1
m/s
Homogeneity
0.3730

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22991
Reference Citation

The crystal structure and related material properties of CsVI3 were obtained from the Materials Project database (MP-ID: mp-22991, 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_CsVI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23111885
_cell_length_b   8.23111858
_cell_length_c   6.95105790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98621892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsVI3
_chemical_formula_sum   'Cs2 V2 I6'
_cell_volume   407.90549991
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.66664750  0.33331480  0.75000000  1.0
  Cs  Cs1  1  0.33331480  0.66664750  0.25000000  1.0
  V  V2  1  -0.00001727  -0.00001727  0.50000000  1.0
  V  V3  1  -0.00001727  -0.00001727  -0.00000000  1.0
  I  I4  1  0.67985268  0.83999435  0.74999800  1.0
  I  I5  1  0.83983486  0.16007285  0.25000200  1.0
  I  I6  1  0.16007285  0.83983486  0.74999800  1.0
  I  I7  1  0.32017067  0.16014683  0.25000200  1.0
  I  I8  1  0.83999435  0.67985268  0.25000200  1.0
  I  I9  1  0.16014583  0.32017067  0.74999800  1.0
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