Navigation

HEAS Data Platform · Materials Science Database

CsBrF

Elasticity Data ELA

MP-ID: mp-22935 · Space group: I4/mmm (#139)

Basic Information

Formula
CsBrF
MP-ID
mp-22935
Elements
3
Sites
6
Density
4.1573
g/cm³
Volume
185.18
ų
Cell a
4.3091
Å
Cell b
4.3091
Å
Cell c
10.4277
Å
α Angle
101.92
°
β Angle
101.92
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
8.87 9.9729 11.7 (0,0,1)
17.79 4.9864 14.9 (0,0,2)
21.09 4.2120 1.8 (1,0,0)
21.09 4.2120 1.8 (0,1,0)
21.09 4.2119 3.5 (1,0,-1)
24.62 3.6161 49.8 (1,0,1)
24.62 3.6161 49.8 (0,1,1)
24.62 3.6159 100.0 (1,0,-2)
26.82 3.3243 16.6 (0,0,3)
29.31 3.0471 82.0 (1,-1,0)
29.31 3.0469 82.0 (1,1,-1)
30.54 2.9274 9.0 (1,0,2)
30.54 2.9274 9.0 (0,1,2)
30.54 2.9273 17.9 (1,0,-3)
34.49 2.6001 2.8 (1,-1,2)
34.49 2.6001 2.8 (1,-1,-2)
34.50 2.6000 2.9 (1,1,1)
34.50 2.5998 2.8 (1,1,-3)
36.02 2.4932 28.1 (0,0,4)
37.85 2.3768 12.4 (1,0,3)
37.85 2.3768 12.4 (0,1,3)
37.85 2.3767 12.3 (0,1,-4)
37.85 2.3767 12.3 (1,0,-4)
40.14 2.2462 10.8 (1,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.95282
eV/atom
Energy/atom
-3.43932
eV/atom
Energy above Hull
0.1253
eV/atom
Uncorrected Energy
-15.7856
eV/atom
Volume/atom
30.86
ų
c/a Ratio
2.4199

Electronic Properties

Metallic
Non-metal
Band Gap
2.506
eV
Direct Gap
No
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
15.691
GPa
GVRH
7.063
GPa
Young's Modulus E
18.425
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.222
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.989
Lame λ
10.982
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9890
Homogeneous Poisson ν
0.3040
Homogeneity
0.3040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22935
Reference Citation

The crystal structure and related material properties of CsBrF were obtained from the Materials Project database (MP-ID: mp-22935, 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_CsBrF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30909796
_cell_length_b   4.30909685
_cell_length_c   10.42766943
_cell_angle_alpha   101.92021208
_cell_angle_beta   101.92018500
_cell_angle_gamma   90.00418050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBrF
_chemical_formula_sum   'Cs2 Br2 F2'
_cell_volume   185.17902056
_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  0.66931042  0.66931058  0.33856902  1.0
  Cs  Cs1  1  0.33068958  0.33068942  0.66143098  1.0
  Br  Br2  1  0.06025722  0.06025758  0.11981420  1.0
  Br  Br3  1  0.93974278  0.93974242  0.88018580  1.0
  F  F4  1  0.81613025  0.81612966  0.63189671  1.0
  F  F5  1  0.18386975  0.18387034  0.36810329  1.0
Get direct link