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Ba3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10736 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ba3N
MP-ID
mp-10736
Elements
2
Sites
8
Density
3.7802
g/cm³
Volume
374.25
ų
Cell a
7.7956
Å
Cell b
7.7956
Å
Cell c
7.1110
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
13.11 6.7512 39.0 (1,0,-1,0)
22.81 3.8978 16.8 (2,-1,-1,0)
25.05 3.5555 31.0 (0,0,0,2)
26.07 3.4180 100.0 (2,-1,-1,1)
26.40 3.3756 6.7 (2,0,-2,0)
28.37 3.1459 6.8 (1,0,-1,2)
34.13 2.6268 17.3 (2,-1,-1,2)
35.17 2.5517 3.7 (3,-1,-2,0)
36.71 2.4480 8.9 (2,0,-2,2)
37.44 2.4018 44.0 (3,-1,-2,1)
40.07 2.2504 10.4 (3,0,-3,0)
43.66 2.0731 6.9 (3,-1,-2,2)
44.75 2.0253 22.9 (2,-1,-1,3)
46.60 1.9489 1.9 (4,-2,-2,0)
47.84 1.9015 3.3 (3,-3,0,2)
47.84 1.9015 6.7 (3,0,-3,2)
48.43 1.8796 2.2 (4,-2,-2,1)
48.43 1.8796 1.1 (2,2,-4,1)
48.63 1.8724 1.8 (4,-3,-1,0)
48.63 1.8724 3.5 (4,-1,-3,0)
51.40 1.7778 4.9 (0,0,0,4)
52.71 1.7367 16.2 (3,-1,-2,3)
53.29 1.7192 2.0 (1,0,-1,4)
53.63 1.7090 2.4 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
-0.40037
eV/atom
Energy/atom
-3.92417
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5191
eV/atom
Volume/atom
46.78
ų
c/a Ratio
0.9122

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.2408
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000640
μB/ų

Elastic Properties

KVRH
12.544
GPa
GVRH
5.365
GPa
Young's Modulus E
14.087
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.338
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
6.886
Lame λ
8.967
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ba · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.8860
Homogeneous Poisson ν
0.3130
Debye Temperature
343.6
K
Sound Velocity
1,332.9
m/s
Homogeneity
0.3130

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10736
Reference Citation

The crystal structure and related material properties of Ba3N were obtained from the Materials Project database (MP-ID: mp-10736, 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_Ba3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79559149
_cell_length_b   7.79559166
_cell_length_c   7.11102095
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3N
_chemical_formula_sum   'Ba6 N2'
_cell_volume   374.24906838
_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  -0.00000000  0.73069501  0.75000000  1.0
  Ba  Ba1  1  0.00000000  0.26930499  0.25000000  1.0
  Ba  Ba2  1  0.73069501  0.73069501  0.25000000  1.0
  Ba  Ba3  1  0.73069501  -0.00000000  0.75000000  1.0
  Ba  Ba4  1  0.26930499  0.26930499  0.75000000  1.0
  Ba  Ba5  1  0.26930499  0.00000000  0.25000000  1.0
  N  N6  1  0.00000000  -0.00000000  0.50000000  1.0
  N  N7  1  0.00000000  -0.00000000  0.00000000  1.0
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