Navigation

HEAS Data Platform · Materials Science Database

YbF2

Elasticity Data ELA

MP-ID: mp-865934 · Space group: P4_2/mnm (#136)

Basic Information

Formula
YbF2
MP-ID
mp-865934
Elements
2
Sites
6
Density
7.6178
g/cm³
Volume
92.00
ų
Cell a
4.8785
Å
Cell b
4.8785
Å
Cell c
3.8657
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
25.83 3.4496 93.3 (1,1,0)
29.48 3.0298 100.0 (1,0,1)
34.86 2.5738 3.0 (1,1,1)
36.85 2.4393 24.5 (2,0,0)
41.38 2.1817 1.1 (2,1,0)
47.01 1.9329 12.7 (0,0,2)
47.88 1.9000 73.3 (2,1,1)
53.10 1.7248 14.3 (2,2,0)
54.41 1.6862 24.0 (1,1,2)
59.96 1.5427 14.4 (3,1,0)
61.18 1.5149 12.1 (2,0,2)
61.90 1.4990 21.2 (3,0,1)
73.60 1.2869 10.6 (2,2,2)
74.26 1.2771 14.3 (3,2,1)
76.46 1.2459 7.2 (1,0,3)
78.41 1.2196 3.7 (4,0,0)
79.49 1.2058 13.1 (3,1,2)
84.20 1.1499 4.3 (3,3,0)
85.90 1.1314 12.8 (4,1,1)
88.03 1.1095 13.1 (2,1,3)
89.93 1.0909 5.9 (4,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-3.50066
eV/atom
Energy/atom
-17.76113
eV/atom
Energy above Hull
0.5210
eV/atom
Uncorrected Energy
-17.7611
eV/atom
Volume/atom
15.33
ų
c/a Ratio
0.7924

Electronic Properties

Metallic
Non-metal
Band Gap
6.733
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.6763
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.018220
μB/ų

Elastic Properties

KVRH
81.712
GPa
GVRH
26.713
GPa
Young's Modulus E
72.264
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.059
Vickers Hardness Est.
0.694
GPa
Ductility
Brittle
Anisotropy
4.850
Lame λ
63.903
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.8500
Homogeneous Poisson ν
0.3530
Homogeneity
0.3530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865934
Reference Citation

The crystal structure and related material properties of YbF2 were obtained from the Materials Project database (MP-ID: mp-865934, 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_YbF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87852186
_cell_length_b   4.87852186
_cell_length_c   3.86572430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbF2
_chemical_formula_sum   'Yb2 F4'
_cell_volume   92.00414359
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.31731752  0.31731752  0.00000000  1.0
  F  F3  1  0.68268248  0.68268248  0.00000000  1.0
  F  F4  1  0.18268248  0.81731752  0.50000000  1.0
  F  F5  1  0.81731752  0.18268248  0.50000000  1.0
Get direct link