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CsVBr3

Elasticity Data ELA

MP-ID: mp-23038 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsVBr3
MP-ID
mp-23038
Elements
3
Sites
10
Density
4.3123
g/cm³
Volume
326.20
ų
Cell a
7.6272
Å
Cell b
7.6272
Å
Cell c
6.4747
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
13.40 6.6054 6.4 (1,0,-1,0)
19.20 4.6238 6.9 (1,0,-1,1)
23.33 3.8136 9.4 (2,-1,-1,0)
27.00 3.3027 12.0 (2,0,-2,0)
27.55 3.2373 21.7 (0,0,0,2)
30.38 2.9420 100.0 (2,0,-2,1)
30.76 2.9070 3.4 (1,0,-1,2)
38.96 2.3119 26.9 (2,0,-2,2)
40.99 2.2018 1.9 (3,0,-3,0)
45.90 1.9770 6.0 (3,-1,-2,2)
47.69 1.9068 23.2 (4,-2,-2,0)
50.52 1.8067 23.3 (2,0,-2,3)
51.87 1.7628 1.2 (4,-1,-3,1)
55.66 1.6513 1.5 (4,0,-4,0)
55.97 1.6430 16.9 (4,-2,-2,2)
56.88 1.6187 4.7 (0,0,0,4)
57.60 1.6001 5.0 (4,0,-4,1)
57.60 1.6001 10.1 (4,-4,0,1)
62.32 1.4900 1.1 (2,-1,-1,4)
63.00 1.4755 1.2 (5,-2,-3,1)
63.21 1.4710 6.0 (4,0,-4,2)
64.06 1.4535 2.1 (2,0,-2,4)
72.01 1.3115 7.8 (4,0,-4,3)
76.28 1.2483 1.2 (6,-2,-4,0)
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Energy Properties

Formation Energy/atom
-1.58276
eV/atom
Energy/atom
-4.56330
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.4317
eV/atom
Volume/atom
32.62
ų
c/a Ratio
0.8489

Electronic Properties

Metallic
Non-metal
Band Gap
0.654
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
0.018390
μB/ų

Elastic Properties

KVRH
11.692
GPa
GVRH
4.405
GPa
Young's Modulus E
11.741
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.654
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
6.702
Lame λ
8.755
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 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
6.7020
Homogeneous Poisson ν
0.3330
Debye Temperature
214.0
K
Sound Velocity
1,133.7
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23038
Reference Citation

The crystal structure and related material properties of CsVBr3 were obtained from the Materials Project database (MP-ID: mp-23038, 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_CsVBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62723314
_cell_length_b   7.62723262
_cell_length_c   6.47467011
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsVBr3
_chemical_formula_sum   'Cs2 V2 Br6'
_cell_volume   326.19875648
_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
  Br  Br4  1  0.15910608  0.84089392  0.25000000  1.0
  Br  Br5  1  0.84089392  0.68178684  0.75000000  1.0
  Br  Br6  1  0.15910608  0.31821316  0.25000000  1.0
  Br  Br7  1  0.84089392  0.15910608  0.75000000  1.0
  Br  Br8  1  0.31821316  0.15910608  0.75000000  1.0
  Br  Br9  1  0.68178684  0.84089392  0.25000000  1.0
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