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Ba(BeN)2

Elasticity Data ELA

MP-ID: mp-12927 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba(BeN)2
MP-ID
mp-12927
Elements
3
Sites
10
Density
4.4786
g/cm³
Volume
135.97
ų
Cell a
5.8322
Å
Cell b
5.8322
Å
Cell c
5.8322
Å
α Angle
121.91
°
β Angle
121.91
°
γ Angle
86.71
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
20.95 4.2405 22.6 (1,1,-1)
22.20 4.0041 73.4 (0,0,1)
30.71 2.9113 100.0 (1,1,0)
31.60 2.8313 30.3 (1,-1,1)
38.22 2.3547 55.1 (2,0,0)
42.64 2.1203 13.6 (2,2,-2)
45.30 2.0020 15.2 (0,0,2)
48.59 1.8738 18.8 (2,2,-1)
50.41 1.8104 18.5 (1,1,1)
51.00 1.7907 25.1 (1,-1,2)
54.03 1.6971 13.7 (3,1,-1)
55.72 1.6496 22.8 (2,0,1)
63.96 1.4557 10.7 (2,2,0)
65.99 1.4157 3.2 (2,-2,2)
66.10 1.4135 1.3 (3,3,-3)
68.60 1.3681 20.4 (3,1,0)
70.08 1.3428 10.4 (3,-1,1)
70.56 1.3347 2.4 (0,0,3)
70.67 1.3329 8.7 (3,3,-2)
74.54 1.2731 9.2 (1,1,2)
75.01 1.2662 6.9 (1,-1,3)
75.12 1.2647 7.3 (4,2,-2)
78.90 1.2133 10.3 (2,0,2)
81.81 1.1773 3.6 (4,0,0)
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Energy Properties

Formation Energy/atom
-1.10796
eV/atom
Energy/atom
-6.32283
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.8215
eV/atom
Volume/atom
13.60
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.179
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
98.183
GPa
GVRH
62.055
GPa
Young's Modulus E
153.769
GPa
Poisson Ratio ν
0.239
Pugh Ratio K/G
1.582
Vickers Hardness Est.
10.082
GPa
Ductility
Ductile
Anisotropy
1.512
Lame λ
56.813
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5120
Homogeneous Poisson ν
0.2390
Debye Temperature
815.8
K
Sound Velocity
4,127.2
m/s
Homogeneity
0.2390

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12927
Reference Citation

The crystal structure and related material properties of Ba(BeN)2 were obtained from the Materials Project database (MP-ID: mp-12927, 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_Ba(BeN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83220746
_cell_length_b   5.83220746
_cell_length_c   5.83220746
_cell_angle_alpha   121.91483820
_cell_angle_beta   121.91483820
_cell_angle_gamma   86.71421375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(BeN)2
_chemical_formula_sum   'Ba2 Be4 N4'
_cell_volume   135.97289375
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.75000000  0.75000000  -0.00000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  -0.00000000  1.0
  Be  Be2  1  0.12856008  0.62856008  0.75712016  1.0
  Be  Be3  1  0.62856008  0.87143992  0.50000000  1.0
  Be  Be4  1  0.37143992  0.12856008  0.50000000  1.0
  Be  Be5  1  0.87143992  0.37143992  0.24287984  1.0
  N  N6  1  0.16605692  0.33394308  0.50000000  1.0
  N  N7  1  0.66605692  0.16605692  0.83211484  1.0
  N  N8  1  0.83394308  0.66605692  0.50000000  1.0
  N  N9  1  0.33394308  0.83394308  0.16788516  1.0
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