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Ba3SbN

Elasticity Data ELA

MP-ID: mp-12814 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3SbN
MP-ID
mp-12814
Elements
3
Sites
10
Density
5.3563
g/cm³
Volume
339.62
ų
Cell a
7.6295
Å
Cell b
7.6295
Å
Cell c
6.7370
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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
13.40 6.6074 2.9 (1,0,-1,0)
26.46 3.3685 29.6 (0,0,0,2)
26.99 3.3037 19.6 (2,0,-2,0)
30.13 2.9662 100.0 (2,0,-2,1)
38.16 2.3586 6.5 (0,2,-2,2)
38.16 2.3586 12.9 (2,0,-2,2)
47.68 1.9074 18.8 (4,-2,-2,0)
49.05 1.8572 25.3 (2,0,-2,3)
54.48 1.6843 4.3 (0,0,0,4)
55.35 1.6598 14.7 (2,2,-4,2)
55.35 1.6598 7.3 (4,-2,-2,2)
55.64 1.6518 1.7 (4,0,-4,0)
57.44 1.6043 5.1 (0,4,-4,1)
57.44 1.6043 10.2 (4,0,-4,1)
61.83 1.5005 1.3 (0,2,-2,4)
61.83 1.5005 2.6 (2,0,-2,4)
62.64 1.4831 1.4 (0,4,-4,2)
62.64 1.4831 2.8 (4,0,-4,2)
70.81 1.3306 2.7 (0,4,-4,3)
70.81 1.3306 5.5 (4,0,-4,3)
75.27 1.2625 6.5 (2,2,-4,4)
75.27 1.2625 3.2 (4,-2,-2,4)
76.25 1.2487 1.3 (4,2,-6,0)
76.33 1.2476 6.9 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-0.88721
eV/atom
Energy/atom
-4.53205
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8580
eV/atom
Volume/atom
33.96
ų
c/a Ratio
0.8830

Electronic Properties

Metallic
Non-metal
Band Gap
0.699
eV
Direct Gap
Yes
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
26.349
GPa
GVRH
7.698
GPa
Young's Modulus E
21.045
GPa
Poisson Ratio ν
0.367
Pugh Ratio K/G
3.423
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
310.574
Lame λ
21.217
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
310.5740
Homogeneous Poisson ν
0.3670
Debye Temperature
197.7
K
Sound Velocity
1,350.9
m/s
Homogeneity
0.3670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12814
Reference Citation

The crystal structure and related material properties of Ba3SbN were obtained from the Materials Project database (MP-ID: mp-12814, 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_Ba3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62952326
_cell_length_b   7.62952438
_cell_length_c   6.73699565
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SbN
_chemical_formula_sum   'Ba6 Sb2 N2'
_cell_volume   339.61884922
_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  0.68012726  0.84006313  0.25000000  1.0
  Ba  Ba1  1  0.84006313  0.15993687  0.75000000  1.0
  Ba  Ba2  1  0.15993687  0.31987274  0.25000000  1.0
  Ba  Ba3  1  0.84006313  0.68012726  0.75000000  1.0
  Ba  Ba4  1  0.31987274  0.15993687  0.75000000  1.0
  Ba  Ba5  1  0.15993687  0.84006313  0.25000000  1.0
  Sb  Sb6  1  0.66666700  0.33333300  0.25000000  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.75000000  1.0
  N  N8  1  -0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  -0.00000000  0.00000000  -0.00000000  1.0
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