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Na3BrO

Elasticity Data ELA

MP-ID: mp-985586 · Space group: Pm-3m (#221)

Basic Information

Formula
Na3BrO
MP-ID
mp-985586
Elements
3
Sites
5
Density
2.9390
g/cm³
Volume
93.15
ų
Cell a
4.5331
Å
Cell b
4.5331
Å
Cell c
4.5331
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 15)
2θd (Å)Ihkl
19.58 4.5331 25.1 (1,0,0)
27.83 3.2054 76.3 (1,1,0)
34.26 2.6172 100.0 (1,1,1)
39.77 2.2666 74.9 (2,0,0)
44.70 2.0273 12.9 (2,1,0)
49.24 1.8506 28.6 (2,1,1)
57.50 1.6027 46.7 (2,2,0)
61.35 1.5110 7.1 (2,2,1)
65.07 1.4335 12.0 (3,1,0)
68.67 1.3668 37.1 (3,1,1)
72.19 1.3086 14.7 (2,2,2)
75.64 1.2573 3.5 (3,2,0)
79.04 1.2115 14.0 (3,2,1)
85.73 1.1333 6.7 (4,0,0)
89.05 1.0995 5.4 (4,1,0)
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Energy Properties

Formation Energy/atom
-1.50907
eV/atom
Energy/atom
-3.63109
eV/atom
Energy above Hull
0.0804
eV/atom
Uncorrected Energy
-7.5629
eV/atom
Volume/atom
18.63
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.882
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0681
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000730
μB/ų

Elastic Properties

KVRH
31.663
GPa
GVRH
21.887
GPa
Young's Modulus E
53.365
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.447
Vickers Hardness Est.
4.896
GPa
Ductility
Ductile
Anisotropy
0.024
Lame λ
17.072
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0240
Homogeneous Poisson ν
0.2190
Debye Temperature
453.2
K
Sound Velocity
3,019.0
m/s
Homogeneity
0.2190

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-985586
Reference Citation

The crystal structure and related material properties of Na3BrO were obtained from the Materials Project database (MP-ID: mp-985586, 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_Na3BrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53313000
_cell_length_b   4.53313000
_cell_length_c   4.53313000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3BrO
_chemical_formula_sum   'Na3 Br1 O1'
_cell_volume   93.15250142
_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
  Na  Na0  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.50000000  0.00000000  0.50000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.50000000  0.50000000  0.50000000  1.0
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