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Ba3GaN3

Elasticity Data ELA

MP-ID: mp-1029573 · Space group: P6_3/m (#176)

Basic Information

Formula
Ba3GaN3
MP-ID
mp-1029573
Elements
3
Sites
14
Density
5.3119
g/cm³
Volume
327.44
ų
Cell a
8.0799
Å
Cell b
8.0799
Å
Cell c
5.7914
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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
12.65 6.9974 8.2 (1,0,-1,0)
12.65 6.9974 4.1 (1,-1,0,0)
22.00 4.0400 7.0 (1,1,-2,0)
22.00 4.0400 7.0 (1,-2,1,0)
22.00 4.0400 7.0 (2,-1,-1,0)
25.46 3.4987 3.0 (0,2,-2,0)
25.46 3.4987 3.0 (2,0,-2,0)
25.46 3.4987 3.0 (2,-2,0,0)
26.91 3.3134 50.0 (1,1,-2,1)
26.91 3.3134 100.0 (2,-1,-1,1)
29.84 2.9947 23.7 (0,2,-2,1)
29.84 2.9947 23.7 (2,0,-2,1)
29.84 2.9947 23.7 (2,-2,0,1)
30.88 2.8957 63.9 (0,0,0,2)
33.49 2.6756 2.3 (1,0,-1,2)
33.89 2.6448 10.5 (1,2,-3,0)
33.89 2.6448 6.4 (2,1,-3,0)
33.89 2.6448 6.4 (1,-3,2,0)
33.89 2.6448 21.1 (3,-1,-2,0)
33.89 2.6448 6.4 (3,-2,-1,0)
37.38 2.4058 2.3 (1,2,-3,1)
37.38 2.4058 1.4 (2,1,-3,1)
37.38 2.4058 1.4 (1,-3,2,1)
37.38 2.4058 4.6 (3,-1,-2,1)
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Energy Properties

Formation Energy/atom
-0.64459
eV/atom
Energy/atom
-5.47314
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5429
eV/atom
Volume/atom
23.39
ų
c/a Ratio
0.7168

Electronic Properties

Metallic
Non-metal
Band Gap
0.281
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
37.747
GPa
GVRH
19.922
GPa
Young's Modulus E
50.825
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.895
Vickers Hardness Est.
2.450
GPa
Ductility
Brittle
Anisotropy
0.514
Lame λ
24.466
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.429
Element Family
Alkali-AlkEarth
Solute Fraction
0.571
Interstitial Fraction
0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5140
Homogeneous Poisson ν
0.2760
Debye Temperature
375.6
K
Sound Velocity
2,156.6
m/s
Homogeneity
0.2760

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029573
Reference Citation

The crystal structure and related material properties of Ba3GaN3 were obtained from the Materials Project database (MP-ID: mp-1029573, 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_Ba3GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07993471
_cell_length_b   8.07993866
_cell_length_c   5.79138710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99993704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3GaN3
_chemical_formula_sum   'Ba6 Ga2 N6'
_cell_volume   327.43825479
_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  0.93079760  0.63808824  0.25000000  1.0
  Ba  Ba1  1  0.70729063  0.06920240  0.25000000  1.0
  Ba  Ba2  1  0.36191276  0.29270937  0.25000000  1.0
  Ba  Ba3  1  0.06920240  0.36191176  0.75000000  1.0
  Ba  Ba4  1  0.29270937  0.93079760  0.75000000  1.0
  Ba  Ba5  1  0.63808724  0.70729063  0.75000000  1.0
  Ga  Ga6  1  0.66666600  0.33333300  0.75000000  1.0
  Ga  Ga7  1  0.33333400  0.66666700  0.25000000  1.0
  N  N8  1  0.89082624  0.58167250  0.75000000  1.0
  N  N9  1  0.69084626  0.10917376  0.75000000  1.0
  N  N10  1  0.41832650  0.30915374  0.75000000  1.0
  N  N11  1  0.10917376  0.41832750  0.25000000  1.0
  N  N12  1  0.30915374  0.89082724  0.25000000  1.0
  N  N13  1  0.58167250  0.69084626  0.25000000  1.0
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