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BeSiN2

Elasticity Data ELA

MP-ID: mp-7913 · Space group: Pna2_1 (#33)

Basic Information

Formula
BeSiN2
MP-ID
mp-7913
Elements
3
Sites
16
Density
3.2329
g/cm³
Volume
133.77
ų
Cell a
4.6767
Å
Cell b
4.9759
Å
Cell c
5.7486
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
23.65 3.7623 66.6 (0,1,1)
24.54 3.6278 81.5 (1,0,1)
30.49 2.9314 23.7 (1,1,1)
36.09 2.4889 100.0 (0,1,2)
36.10 2.4880 49.4 (0,2,0)
38.50 2.3384 84.2 (2,0,0)
39.47 2.2833 14.5 (0,2,1)
41.08 2.1971 61.7 (1,1,2)
41.09 2.1965 31.7 (1,2,0)
44.14 2.0518 6.4 (1,2,1)
45.68 1.9860 18.1 (2,1,1)
51.08 1.7882 6.3 (0,1,3)
51.54 1.7731 8.7 (1,0,3)
53.79 1.7042 27.8 (2,1,2)
53.80 1.7039 13.4 (2,2,0)
54.98 1.6703 4.7 (1,1,3)
56.32 1.6336 10.2 (2,2,1)
61.04 1.5181 4.6 (0,2,3)
61.47 1.5085 10.8 (1,3,1)
61.65 1.5046 5.7 (3,0,1)
64.54 1.4440 1.8 (1,2,3)
64.73 1.4402 2.6 (3,1,1)
64.88 1.4372 27.1 (0,0,4)
64.91 1.4366 54.1 (0,3,2)
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Energy Properties

Formation Energy/atom
-1.40042
eV/atom
Energy/atom
-7.86074
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2766
eV/atom
Volume/atom
8.36
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.145
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
220.956
GPa
GVRH
174.122
GPa
Young's Modulus E
413.696
GPa
Poisson Ratio ν
0.188
Pugh Ratio K/G
1.269
Vickers Hardness Est.
27.966
GPa
Ductility
Ductile
Anisotropy
0.094
Lame λ
104.875
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0940
Homogeneous Poisson ν
0.1880
Debye Temperature
1,186.6
K
Sound Velocity
8,091.7
m/s
Homogeneity
0.1880

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7913
Reference Citation

The crystal structure and related material properties of BeSiN2 were obtained from the Materials Project database (MP-ID: mp-7913, 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_BeSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67669321
_cell_length_b   4.97589847
_cell_length_c   5.74861258
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiN2
_chemical_formula_sum   'Be4 Si4 N8'
_cell_volume   133.77452958
_cell_formula_units_Z   4
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  0.99908905  0.08273886  0.62514829  1.0
  Be  Be1  1  0.49908905  0.91726114  0.37485171  1.0
  Be  Be2  1  0.49908905  0.41726114  0.12514829  1.0
  Be  Be3  1  0.99908905  0.58273886  0.87485171  1.0
  Si  Si4  1  0.99959476  0.08519583  0.12502487  1.0
  Si  Si5  1  0.99959476  0.58519683  0.37497513  1.0
  Si  Si6  1  0.49959476  0.41480417  0.62502487  1.0
  Si  Si7  1  0.49959476  0.91480317  0.87497513  1.0
  N  N8  1  0.37965419  0.58478788  0.87159058  1.0
  N  N9  1  0.37366201  0.07893175  0.12176876  1.0
  N  N10  1  0.87965419  0.41521212  0.12840942  1.0
  N  N11  1  0.87965419  0.91521212  0.37159058  1.0
  N  N12  1  0.87366201  0.42106825  0.62176876  1.0
  N  N13  1  0.87366201  0.92106825  0.87823124  1.0
  N  N14  1  0.37366201  0.57893175  0.37823124  1.0
  N  N15  1  0.37965419  0.08478788  0.62840942  1.0
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