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KBe2BO3F2

Elasticity Data ELA

MP-ID: mp-6870 · Space group: R32 (#155)

Basic Information

Formula
KBe2BO3F2
MP-ID
mp-6870
Elements
5
Sites
9
Density
2.4890
g/cm³
Volume
102.70
ų
Cell a
6.5751
Å
Cell b
6.5751
Å
Cell c
6.5751
Å
α Angle
39.32
°
β Angle
39.32
°
γ Angle
39.32
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
14.62 6.0587 7.0 (1,1,1)
23.73 3.7490 14.7 (1,0,0)
23.73 3.7490 7.3 (0,1,0)
25.23 3.5304 1.5 (1,1,0)
29.49 3.0294 63.1 (2,2,2)
30.52 2.9291 100.0 (2,1,1)
30.52 2.9291 50.0 (1,2,1)
40.79 2.2120 21.5 (1,0,-1)
40.79 2.2120 42.9 (1,-1,0)
42.04 2.1495 8.8 (2,2,3)
42.04 2.1495 17.6 (3,2,2)
43.56 2.0779 44.6 (2,1,0)
43.56 2.0779 44.6 (2,0,1)
44.88 2.0196 5.3 (3,3,3)
46.47 1.9542 6.2 (3,3,2)
46.47 1.9542 3.1 (2,3,3)
47.74 1.9051 2.3 (1,1,-1)
47.74 1.9051 2.3 (1,-1,-1)
47.74 1.9051 2.3 (1,-1,1)
51.13 1.7865 7.4 (3,2,1)
51.13 1.7865 7.4 (3,1,2)
51.79 1.7652 12.9 (2,2,0)
51.79 1.7652 6.5 (2,0,2)
54.12 1.6948 1.0 (3,1,1)
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Energy Properties

Formation Energy/atom
-3.17125
eV/atom
Energy/atom
-6.94487
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.6132
eV/atom
Volume/atom
11.41
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
6.052
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
49.645
GPa
GVRH
34.420
GPa
Young's Modulus E
83.876
GPa
Poisson Ratio ν
0.218
Pugh Ratio K/G
1.442
Vickers Hardness Est.
7.327
GPa
Ductility
Ductile
Anisotropy
5.104
Lame λ
26.698
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.111

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.1040
Homogeneous Poisson ν
0.2180
Debye Temperature
950.6
K
Sound Velocity
4,113.7
m/s
Homogeneity
0.2180

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6870
Reference Citation

The crystal structure and related material properties of KBe2BO3F2 were obtained from the Materials Project database (MP-ID: mp-6870, 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_KBe2BO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57509383
_cell_length_b   6.57509315
_cell_length_c   6.57509393
_cell_angle_alpha   39.31847446
_cell_angle_beta   39.31848160
_cell_angle_gamma   39.31847042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2BO3F2
_chemical_formula_sum   'K1 Be2 B1 O3 F2'
_cell_volume   102.69539459
_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
  K  K0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Be  Be1  1  0.19817789  0.19817789  0.19817789  1.0
  Be  Be2  1  0.80182211  0.80182211  0.80182211  1.0
  B  B3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.50000000  0.19060281  0.80939719  1.0
  O  O5  1  0.80939719  0.50000000  0.19060281  1.0
  O  O6  1  0.19060281  0.80939719  0.50000000  1.0
  F  F7  1  0.28193286  0.28193286  0.28193286  1.0
  F  F8  1  0.71806714  0.71806714  0.71806714  1.0
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