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BeF2

Elasticity Data ELA

MP-ID: mp-15951 · Space group: P3_121 (#152)

Basic Information

Formula
BeF2
MP-ID
mp-15951
Elements
2
Sites
9
Density
2.3953
g/cm³
Volume
97.77
ų
Cell a
4.6673
Å
Cell b
4.6673
Å
Cell c
5.1828
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
120.01
°
Space Group
P3_121
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
21.99 4.0421 12.5 (1,-1,0,0)
21.99 4.0417 12.5 (1,0,-1,0)
21.99 4.0417 12.5 (0,1,-1,0)
27.99 3.1880 13.8 (1,-1,0,1)
27.99 3.1875 100.0 (1,0,-1,1)
28.00 3.1869 13.8 (1,0,-1,-1)
28.00 3.1869 13.8 (0,1,-1,1)
28.00 3.1868 49.9 (1,-1,0,-1)
38.58 2.3336 22.1 (2,-1,-1,0)
38.58 2.3336 22.1 (1,-2,1,0)
38.58 2.3334 22.1 (1,1,-2,0)
41.39 2.1817 31.8 (0,1,-1,-2)
41.39 2.1817 31.8 (1,0,-1,2)
41.40 2.1812 31.8 (1,-1,0,-2)
42.48 2.1282 12.1 (2,-1,-1,1)
42.48 2.1282 12.1 (1,-2,1,1)
42.49 2.1277 12.2 (1,1,-2,-1)
42.49 2.1277 12.2 (1,1,-2,1)
42.49 2.1276 12.2 (2,-1,-1,-1)
42.49 2.1276 12.2 (1,-2,1,-1)
48.33 1.8832 15.1 (2,-2,0,1)
48.34 1.8827 15.0 (2,0,-2,-1)
48.34 1.8827 15.0 (0,2,-2,1)
52.78 1.7344 3.1 (2,-1,-1,2)
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Energy Properties

Formation Energy/atom
-3.55020
eV/atom
Energy/atom
-6.07305
eV/atom
Energy above Hull
0.0004
eV/atom
Uncorrected Energy
-5.7651
eV/atom
Volume/atom
10.86
ų
c/a Ratio
1.1105

Electronic Properties

Metallic
Non-metal
Band Gap
8.320
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
21.345
GPa
GVRH
27.825
GPa
Young's Modulus E
58.190
GPa
Poisson Ratio ν
0.046
Pugh Ratio K/G
0.767
Vickers Hardness Est.
16.087
GPa
Ductility
Ductile
Anisotropy
0.450
Lame λ
2.795
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
0.4500
Homogeneous Poisson ν
0.0460
Debye Temperature
864.5
K
Sound Velocity
3,708.7
m/s
Homogeneity
0.0460

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15951
Reference Citation

The crystal structure and related material properties of BeF2 were obtained from the Materials Project database (MP-ID: mp-15951, 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_BeF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66727786
_cell_length_b   4.66726892
_cell_length_c   5.18279693
_cell_angle_alpha   90.01954094
_cell_angle_beta   89.98053777
_cell_angle_gamma   120.00670884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeF2
_chemical_formula_sum   'Be3 F6'
_cell_volume   97.76691445
_cell_formula_units_Z   3
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
  Be  Be0  1  0.46616539  0.00031576  0.33329161  1.0
  Be  Be1  1  0.00032023  0.46616757  0.66670809  1.0
  Be  Be2  1  0.53392025  0.53391927  -0.00000039  1.0
  F  F3  1  0.41147779  0.27759956  0.22227300  1.0
  F  F4  1  0.72236610  0.13415306  0.55560578  1.0
  F  F5  1  0.86588164  0.58812008  0.88902895  1.0
  F  F6  1  0.13415384  0.72236673  0.44439474  1.0
  F  F7  1  0.58811798  0.86588137  0.11096984  1.0
  F  F8  1  0.27759678  0.41147560  0.77772838  1.0
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