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Sr2BrN

Elasticity Data ELA

MP-ID: mp-23056 · Space group: R-3m (#166)

Basic Information

Formula
Sr2BrN
MP-ID
mp-23056
Elements
3
Sites
4
Density
4.5401
g/cm³
Volume
98.44
ų
Cell a
7.6717
Å
Cell b
7.6717
Å
Cell c
7.6717
Å
α Angle
29.75
°
β Angle
29.75
°
γ Angle
29.75
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
26.44 3.3708 21.3 (0,1,0)
26.44 3.3708 10.7 (1,0,0)
27.38 3.2578 17.8 (1,1,0)
30.85 2.8981 100.0 (1,2,1)
30.85 2.8981 50.0 (2,1,1)
33.24 2.6950 68.8 (2,2,1)
36.80 2.4423 29.1 (3,3,3)
38.99 2.3103 5.5 (2,3,2)
38.99 2.3103 2.8 (3,2,2)
42.24 2.1398 29.6 (3,3,2)
46.09 1.9694 39.3 (1,0,-1)
46.09 1.9694 19.7 (1,-1,0)
49.32 1.8477 2.0 (3,4,3)
49.78 1.8317 1.0 (4,4,4)
53.12 1.7242 6.0 (4,4,3)
53.92 1.7004 3.1 (1,1,-1)
53.92 1.7004 1.5 (1,-1,-1)
56.49 1.6289 8.5 (2,2,0)
56.49 1.6289 8.5 (2,0,2)
56.49 1.6289 8.5 (0,2,2)
58.00 1.5901 9.3 (1,3,1)
58.00 1.5901 4.7 (3,1,1)
60.38 1.5331 27.5 (3,4,2)
60.38 1.5331 13.8 (4,3,2)
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Energy Properties

Formation Energy/atom
-1.38085
eV/atom
Energy/atom
-4.72087
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6835
eV/atom
Volume/atom
24.61
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.843
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
44.628
GPa
GVRH
25.243
GPa
Young's Modulus E
63.716
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.768
Vickers Hardness Est.
3.788
GPa
Ductility
Brittle
Anisotropy
0.334
Lame λ
27.799
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3340
Homogeneous Poisson ν
0.2620
Debye Temperature
718.4
K
Sound Velocity
2,621.5
m/s
Homogeneity
0.2620

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23056
Reference Citation

The crystal structure and related material properties of Sr2BrN were obtained from the Materials Project database (MP-ID: mp-23056, 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_Sr2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67164672
_cell_length_b   7.67164730
_cell_length_c   7.67164717
_cell_angle_alpha   29.75014872
_cell_angle_beta   29.75014502
_cell_angle_gamma   29.75014261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BrN
_chemical_formula_sum   'Sr2 Br1 N1'
_cell_volume   98.44161153
_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
  Sr  Sr0  1  0.77262485  0.77262485  0.77262485  1.0
  Sr  Sr1  1  0.22737515  0.22737515  0.22737515  1.0
  Br  Br2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  N  N3  1  0.50000000  0.50000000  0.50000000  1.0
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