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BaNaSb

Elasticity Data ELA

MP-ID: mp-961774 · Space group: F-43m (#216)

Basic Information

Formula
BaNaSb
MP-ID
mp-961774
Elements
3
Sites
3
Density
4.3491
g/cm³
Volume
107.70
ų
Cell a
5.3404
Å
Cell b
5.3404
Å
Cell c
5.3404
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
20.37 4.3605 2.2 (1,1,1)
23.56 3.7763 83.8 (1,1,0)
33.56 2.6702 100.0 (2,1,1)
39.58 2.2772 1.2 (2,2,1)
41.41 2.1802 25.1 (2,2,2)
48.20 1.8881 17.7 (2,2,0)
54.32 1.6888 33.9 (3,2,1)
60.01 1.5417 36.4 (3,3,2)
70.54 1.3351 11.2 (4,2,2)
75.53 1.2588 16.3 (4,3,3)
80.42 1.1942 15.6 (4,3,1)
85.23 1.1386 9.8 (4,4,2)
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Energy Properties

Formation Energy/atom
-0.69424
eV/atom
Energy/atom
-3.15747
eV/atom
Energy above Hull
0.1187
eV/atom
Uncorrected Energy
-3.0935
eV/atom
Volume/atom
35.90
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.423
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
24.711
GPa
GVRH
11.206
GPa
Young's Modulus E
29.204
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.205
Vickers Hardness Est.
0.259
GPa
Ductility
Brittle
Anisotropy
0.078
Lame λ
17.240
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0780
Homogeneous Poisson ν
0.3030
Debye Temperature
202.1
K
Sound Velocity
1,793.6
m/s
Homogeneity
0.3030

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-961774
Reference Citation

The crystal structure and related material properties of BaNaSb were obtained from the Materials Project database (MP-ID: mp-961774, 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_BaNaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34043669
_cell_length_b   5.34043669
_cell_length_c   5.34043669
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSb
_chemical_formula_sum   'Ba1 Na1 Sb1'
_cell_volume   107.69990388
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb2  1  0.00000000  0.00000000  0.00000000  1.0
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