Be3N2

Elasticity Data ELA

MP-ID: mp-18337 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Be3N2

MP-ID

mp-18337

Elements

Sites

Density

2.7243

g/cm³

Volume

268.44

Å³

Cell a

7.0386

Cell b

7.0386

Cell c

7.0386

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Yes

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
26.87	3.3180	14.8	(1,1,-2)
26.87	3.3180	20.8	(2,-1,-1)
38.37	2.3462	100.0	(3,-1,-1)
38.37	2.3462	100.0	(1,1,1)
41.58	2.1722	1.4	(2,1,-3)
41.58	2.1722	5.9	(3,-2,0)
44.59	2.0319	2.6	(2,2,-2)
44.59	2.0319	5.3	(2,-2,2)
47.46	1.9157	1.0	(3,-2,1)
52.83	1.7328	6.2	(4,-1,-2)
52.83	1.7328	4.7	(1,1,-4)
52.83	1.7328	7.8	(2,-4,1)
57.85	1.5939	1.6	(3,1,-4)
57.85	1.5939	3.7	(3,2,-2)
57.85	1.5939	2.1	(3,-2,-3)
64.90	1.4368	18.7	(4,0,-4)
64.90	1.4368	37.4	(4,0,0)
64.90	1.4368	37.4	(0,0,4)
64.90	1.4368	18.7	(0,4,0)
71.57	1.3185	1.8	(5,-3,0)
71.57	1.3185	1.1	(2,3,0)
75.86	1.2541	1.3	(5,-1,-4)
75.86	1.2541	1.2	(4,1,0)
77.98	1.2253	5.2	(3,3,-5)

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Energy Properties

Formation Energy/atom

-1.21735

eV/atom

Energy/atom

-6.79631

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.5033

eV/atom

Volume/atom

6.71

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

3.315

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

214.318

GPa

G_VRH

185.759

GPa

Young's Modulus E

432.361

GPa

Poisson Ratio ν

0.164

Pugh Ratio K/G

1.154

Vickers Hardness Est.

32.950

GPa

Ductility

Ductile

Anisotropy

0.031

Lame λ

90.479

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0310

Homogeneous Poisson ν

0.1640

Debye Temperature

1,433.1

Sound Velocity

9,081.9

m/s

Homogeneity

0.1640

Related Tasks

Related computation task IDs (5)

aaadodar aaadvvhw aaaeluox aaaeqcgn aaafberj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-18337

Reference Citation

The crystal structure and related material properties of Be3N2 were obtained from the Materials Project database (MP-ID: mp-18337, 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

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Raw CIF Data

# generated using pymatgen
data_Be3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03862673
_cell_length_b   7.03862520
_cell_length_c   7.03862696
_cell_angle_alpha   109.47123142
_cell_angle_beta   109.47122702
_cell_angle_gamma   109.47121050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3N2
_chemical_formula_sum   'Be24 N16'
_cell_volume   268.43664046
_cell_formula_units_Z   8
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  0.52653725  0.76621634  0.53093266  1.0
  Be  Be1  1  0.99560459  0.96906734  0.73528368  1.0
  Be  Be2  1  0.26032191  0.76471632  0.73378366  1.0
  Be  Be3  1  0.50439541  0.23967809  0.97346275  1.0
  Be  Be4  1  0.96906734  0.73528368  0.99560459  1.0
  Be  Be5  1  0.73378366  0.26032191  0.76471632  1.0
  Be  Be6  1  0.23967809  0.97346275  0.50439541  1.0
  Be  Be7  1  0.53093266  0.52653725  0.76621634  1.0
  Be  Be8  1  0.76621634  0.53093266  0.52653725  1.0
  Be  Be9  1  0.73528368  0.99560459  0.96906734  1.0
  Be  Be10  1  0.76471632  0.73378366  0.26032191  1.0
  Be  Be11  1  0.97346275  0.50439541  0.23967809  1.0
  Be  Be12  1  0.47346275  0.23378366  0.46906734  1.0
  Be  Be13  1  0.00439541  0.03093266  0.26471632  1.0
  Be  Be14  1  0.73967809  0.23528368  0.26621634  1.0
  Be  Be15  1  0.49560459  0.76032191  0.02653725  1.0
  Be  Be16  1  0.03093266  0.26471632  0.00439541  1.0
  Be  Be17  1  0.26621634  0.73967809  0.23528368  1.0
  Be  Be18  1  0.76032191  0.02653725  0.49560459  1.0
  Be  Be19  1  0.46906734  0.47346275  0.23378366  1.0
  Be  Be20  1  0.23378366  0.46906734  0.47346275  1.0
  Be  Be21  1  0.26471632  0.00439541  0.03093266  1.0
  Be  Be22  1  0.23528368  0.26621634  0.73967809  1.0
  Be  Be23  1  0.02653725  0.49560459  0.76032191  1.0
  N  N24  1  0.25000000  0.22875652  0.97875652  1.0
  N  N25  1  0.27124348  0.52124348  0.75000000  1.0
  N  N26  1  0.52124348  0.75000000  0.27124348  1.0
  N  N27  1  0.22875652  0.97875652  0.25000000  1.0
  N  N28  1  0.97875652  0.25000000  0.22875652  1.0
  N  N29  1  0.75000000  0.27124348  0.52124348  1.0
  N  N30  1  0.75000000  0.77124348  0.02124348  1.0
  N  N31  1  0.72875652  0.47875652  0.25000000  1.0
  N  N32  1  0.47875652  0.25000000  0.72875652  1.0
  N  N33  1  0.77124348  0.02124348  0.75000000  1.0
  N  N34  1  0.02124348  0.75000000  0.77124348  1.0
  N  N35  1  0.25000000  0.72875652  0.47875652  1.0
  N  N36  1  0.50000000  0.50000000  0.50000000  1.0
  N  N37  1  0.00000000  0.00000000  0.50000000  1.0
  N  N38  1  0.50000000  0.00000000  0.00000000  1.0
  N  N39  1  0.00000000  0.50000000  0.00000000  1.0

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