Navigation

HEAS Data Platform · Materials Science Database

Be2BO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079124 · Space group: C2 (#5)

Basic Information

Formula
Be2BO5
MP-ID
mp-1079124
Elements
3
Sites
8
Density
2.1451
g/cm³
Volume
84.25
ų
Cell a
4.4893
Å
Cell b
4.4893
Å
Cell c
4.8847
Å
α Angle
85.88
°
β Angle
85.88
°
γ Angle
59.17
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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 24)
2θd (Å)Ihkl
18.22 4.8680 100.0 (0,0,0,1)
22.86 3.8906 12.0 (1,1,-2,0)
23.09 3.8518 1.4 (1,0,-1,0)
28.15 3.1697 39.7 (1,1,-2,1)
30.17 2.9622 45.6 (1,0,-1,-1)
30.58 2.9236 4.9 (1,1,-2,-1)
36.93 2.4340 62.9 (0,0,0,2)
40.29 2.2387 27.8 (2,1,-3,0)
40.71 2.2165 18.6 (1,-1,0,0)
42.13 2.1447 1.1 (1,1,-2,2)
43.15 2.0967 1.4 (1,0,-1,2)
43.26 2.0913 25.8 (2,1,-3,1)
44.94 2.0173 23.7 (1,-1,0,1)
45.80 1.9810 27.8 (2,1,-3,-1)
47.19 1.9259 7.2 (2,0,-2,0)
48.97 1.8602 2.2 (2,2,-4,1)
50.23 1.8165 5.5 (2,0,-2,1)
53.61 1.7096 7.2 (2,1,-3,2)
56.12 1.6388 7.9 (1,-1,0,2)
56.73 1.6227 2.5 (0,0,0,3)
57.92 1.5921 5.8 (2,1,-3,-2)
59.92 1.5436 4.2 (1,1,-2,3)
60.02 1.5413 1.5 (2,0,-2,2)
61.05 1.5178 1.1 (1,0,-1,3)
Get direct link

Energy Properties

Formation Energy/atom
-2.10426
eV/atom
Energy/atom
-6.96652
eV/atom
Energy above Hull
0.3216
eV/atom
Uncorrected Energy
-6.5371
eV/atom
Volume/atom
10.53
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0001
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.035610
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
2.0406
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8405
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.400
Family
Interstitial Alloy
Matrix Element
O · 0.625

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079124
Reference Citation

The crystal structure and related material properties of Be2BO5 were obtained from the Materials Project database (MP-ID: mp-1079124, 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_Be2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48928144
_cell_length_b   4.48928144
_cell_length_c   4.88470145
_cell_angle_alpha   85.87802662
_cell_angle_beta   85.87802662
_cell_angle_gamma   59.17319737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BO5
_chemical_formula_sum   'Be2 B1 O5'
_cell_volume   84.24705005
_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
  Be  Be0  1  0.32883800  0.32535200  0.10045900  1.0
  Be  Be1  1  0.67464800  0.67116200  0.89954100  1.0
  B  B2  1  0.00273600  0.99726400  0.00000000  1.0
  O  O3  1  0.29961900  0.31623800  0.44086400  1.0
  O  O4  1  0.68376200  0.70038100  0.55913600  1.0
  O  O5  1  0.00141900  0.30430200  0.00366100  1.0
  O  O6  1  0.69569800  0.99858100  0.99633900  1.0
  O  O7  1  0.31328000  0.68672000  0.00000000  1.0
Get direct link