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CsYbF3

Elasticity Data ELA

MP-ID: mp-8398 · Space group: Pm-3m (#221)

Basic Information

Formula
CsYbF3
MP-ID
mp-8398
Elements
3
Sites
5
Density
6.5506
g/cm³
Volume
92.00
ų
Cell a
4.5144
Å
Cell b
4.5144
Å
Cell c
4.5144
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
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 11)
2θd (Å)Ihkl
19.67 4.5144 5.5 (1,0,0)
27.95 3.1922 100.0 (1,1,0)
39.94 2.2572 31.4 (2,0,0)
44.90 2.0189 2.6 (2,1,0)
49.45 1.8430 42.3 (2,1,1)
57.76 1.5961 20.5 (2,2,0)
61.64 1.5048 1.2 (3,0,0)
65.37 1.4276 18.7 (3,1,0)
72.54 1.3032 6.8 (2,2,2)
79.43 1.2065 22.0 (3,2,1)
86.17 1.1286 3.2 (4,0,0)
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Energy Properties

Formation Energy/atom
-3.20517
eV/atom
Energy/atom
-17.40836
eV/atom
Energy above Hull
0.4143
eV/atom
Uncorrected Energy
-17.4084
eV/atom
Volume/atom
18.40
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
7.060
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.7693
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008360
μB/ų

Elastic Properties

KVRH
57.116
GPa
GVRH
32.481
GPa
Young's Modulus E
81.915
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.758
Vickers Hardness Est.
4.916
GPa
Ductility
Brittle
Anisotropy
0.298
Lame λ
35.462
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 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
0.2980
Homogeneous Poisson ν
0.2610
Homogeneity
0.2610

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8398
Reference Citation

The crystal structure and related material properties of CsYbF3 were obtained from the Materials Project database (MP-ID: mp-8398, 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_CsYbF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51441180
_cell_length_b   4.51441180
_cell_length_c   4.51441180
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsYbF3
_chemical_formula_sum   'Cs1 Yb1 F3'
_cell_volume   92.00332376
_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  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.50000000  0.00000000  0.50000000  1.0
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