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CsVCl3

Elasticity Data ELA

MP-ID: mp-22977 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsVCl3
MP-ID
mp-22977
Elements
3
Sites
10
Density
3.4296
g/cm³
Volume
281.02
ų
Cell a
7.2379
Å
Cell b
7.2379
Å
Cell c
6.1943
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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
14.13 6.2682 1.2 (0,1,-1,0)
14.13 6.2682 1.2 (1,-1,0,0)
14.13 6.2682 1.2 (1,0,-1,0)
20.15 4.4059 53.5 (1,-1,0,1)
20.15 4.4059 26.8 (1,0,-1,1)
24.60 3.6190 24.7 (1,-2,1,0)
24.60 3.6189 49.4 (2,-1,-1,0)
28.48 3.1341 3.8 (0,2,-2,0)
28.48 3.1341 3.8 (2,-2,0,0)
28.48 3.1341 3.8 (2,0,-2,0)
28.83 3.0971 28.2 (0,0,0,2)
32.00 2.7965 100.0 (2,-2,0,1)
32.00 2.7965 50.0 (2,0,-2,1)
32.24 2.7767 18.6 (1,-1,0,2)
32.24 2.7767 9.3 (1,0,-1,2)
38.25 2.3531 1.5 (1,-2,1,2)
38.25 2.3531 3.0 (2,-1,-1,2)
40.78 2.2128 6.6 (2,-3,1,1)
40.78 2.2128 3.3 (1,2,-3,1)
40.78 2.2128 3.3 (3,-2,-1,1)
40.78 2.2128 6.6 (3,-1,-2,1)
40.97 2.2030 32.8 (2,-2,0,2)
40.97 2.2030 16.4 (2,0,-2,2)
43.30 2.0894 5.2 (0,3,-3,0)
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Energy Properties

Formation Energy/atom
-1.90013
eV/atom
Energy/atom
-5.00763
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4451
eV/atom
Volume/atom
28.10
ų
c/a Ratio
0.8558

Electronic Properties

Metallic
Non-metal
Band Gap
0.477
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
0.021350
μB/ų

Elastic Properties

KVRH
12.850
GPa
GVRH
4.463
GPa
Young's Modulus E
12.000
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.879
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
9.554
Lame λ
9.875
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 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
9.5540
Homogeneous Poisson ν
0.3440
Debye Temperature
224.1
K
Sound Velocity
1,281.6
m/s
Homogeneity
0.3440

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22977
Reference Citation

The crystal structure and related material properties of CsVCl3 were obtained from the Materials Project database (MP-ID: mp-22977, database version v2026.09.28).

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_CsVCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23788792
_cell_length_b   7.23789468
_cell_length_c   6.19426413
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsVCl3
_chemical_formula_sum   'Cs2 V2 Cl6'
_cell_volume   281.02460960
_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  0.66666700  0.33333300  0.25000000  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.75000000  1.0
  V  V2  1  0.00000000  0.00000000  0.50000000  1.0
  V  V3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.84360225  0.68720450  0.75000000  1.0
  Cl  Cl5  1  0.15639775  0.84360325  0.25000000  1.0
  Cl  Cl6  1  0.68720550  0.84360325  0.25000000  1.0
  Cl  Cl7  1  0.31279450  0.15639675  0.75000000  1.0
  Cl  Cl8  1  0.15639775  0.31279550  0.25000000  1.0
  Cl  Cl9  1  0.84360225  0.15639675  0.75000000  1.0
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