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Cs2VBr5O4

High-Entropy Materials HEA

MP-ID: mp-1102713 · Space group: C2/m (#12)

Basic Information

Formula
Cs2VBr5O4
MP-ID
mp-1102713
Elements
4
Sites
12
Density
3.4965
g/cm³
Volume
370.57
ų
Cell a
5.9123
Å
Cell b
7.2448
Å
Cell c
9.6821
Å
α Angle
109.22
°
β Angle
107.78
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.22 8.6514 8.8 (0,0,1)
13.02 6.7982 12.4 (0,1,0)
13.50 6.5591 8.1 (0,1,-1)
15.84 5.5947 2.4 (1,0,0)
19.19 4.6248 7.7 (0,1,1)
19.39 4.5783 47.6 (1,-1,0)
21.52 4.1285 58.2 (1,0,1)
21.67 4.1009 22.4 (1,1,0)
22.26 3.9944 15.7 (1,-1,1)
24.61 3.6178 35.1 (0,2,-1)
26.22 3.3991 34.1 (0,2,0)
27.92 3.1954 62.2 (1,1,1)
28.02 3.1848 9.0 (0,1,2)
28.84 3.0955 22.0 (1,-1,2)
29.16 3.0625 3.0 (0,1,-3)
29.18 3.0607 11.0 (1,2,-1)
29.62 3.0157 61.5 (1,-2,1)
29.92 2.9866 100.0 (1,0,2)
30.23 2.9562 70.0 (2,0,-1)
31.01 2.8838 6.8 (0,0,3)
31.43 2.8465 20.2 (0,2,1)
31.99 2.7974 9.2 (2,0,0)
32.31 2.7708 18.2 (1,2,0)
33.07 2.7089 7.1 (0,2,-3)
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Energy Properties

Formation Energy/atom
-0.71994
eV/atom
Energy/atom
-3.95964
eV/atom
Energy above Hull
0.8578
eV/atom
Uncorrected Energy
-3.5890
eV/atom
Volume/atom
30.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9987
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.016190
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2818
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.722%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9547
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8921
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102713
Reference Citation

The crystal structure and related material properties of Cs2VBr5O4 were obtained from the Materials Project database (MP-ID: mp-1102713, 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_Cs2VBr5O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91231000
_cell_length_b   7.24474764
_cell_length_c   9.68205651
_cell_angle_alpha   109.21782597
_cell_angle_beta   107.77760026
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2VBr5O4
_chemical_formula_sum   'Cs2 V1 Br5 O4'
_cell_volume   370.56707749
_cell_formula_units_Z   1
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  0.70343900  0.73114800  0.40687800  1.0
  Cs  Cs1  1  0.29656100  0.26885200  0.59312200  1.0
  V  V2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.89489100  0.16257400  0.78978200  1.0
  Br  Br4  1  0.10510900  0.83742600  0.21021800  1.0
  Br  Br5  1  0.67007700  0.20785300  0.34015400  1.0
  Br  Br6  1  0.32992300  0.79214700  0.65984600  1.0
  Br  Br7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.73359000  0.81941100  0.90193200  1.0
  O  O9  1  0.16834200  0.81941100  0.90193200  1.0
  O  O10  1  0.26641000  0.18058900  0.09806800  1.0
  O  O11  1  0.83165800  0.18058900  0.09806800  1.0
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