Sr5P3BrO12
Elasticity Data ELAMP-ID: mp-23141 · Space group: P6_3/m (#176)
Basic Information
Formula
Sr5P3BrO12
MP-ID
mp-23141
Elements
4
Sites
42
Density
4.1365
g/cm³
Volume
644.63
ų
Cell a
10.1235
Å
Cell b
10.1235
Å
Cell c
7.2631
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.09 | 8.7672 | 1.5 | (1,0,-1,0) |
| 15.85 | 5.5931 | 1.7 | (1,0,-1,1) |
| 17.52 | 5.0618 | 8.2 | (2,-1,-1,0) |
| 20.26 | 4.3836 | 2.0 | (2,0,-2,0) |
| 21.40 | 4.1528 | 8.5 | (2,-1,-1,1) |
| 24.51 | 3.6316 | 4.6 | (0,0,0,2) |
| 26.91 | 3.3137 | 5.6 | (3,-1,-2,0) |
| 29.63 | 3.0148 | 68.5 | (3,-1,-2,1) |
| 30.29 | 2.9507 | 100.0 | (2,-1,-1,2) |
| 30.59 | 2.9224 | 67.3 | (3,0,-3,0) |
| 35.47 | 2.5309 | 3.6 | (4,-2,-2,0) |
| 36.71 | 2.4478 | 6.7 | (3,-1,-2,2) |
| 36.97 | 2.4316 | 8.9 | (4,-1,-3,0) |
| 39.06 | 2.3058 | 2.3 | (4,-1,-3,1) |
| 39.58 | 2.2768 | 7.3 | (3,0,-3,2) |
| 41.19 | 2.1918 | 4.8 | (4,0,-4,0) |
| 41.34 | 2.1841 | 9.2 | (2,-1,-1,3) |
| 42.66 | 2.1193 | 1.0 | (2,0,-2,3) |
| 43.59 | 2.0764 | 28.0 | (4,-2,-2,2) |
| 43.59 | 2.0764 | 14.0 | (2,2,-4,2) |
| 44.86 | 2.0205 | 5.0 | (4,-1,-3,2) |
| 45.08 | 2.0113 | 1.9 | (5,-2,-3,0) |
| 46.45 | 1.9549 | 20.4 | (3,-1,-2,3) |
| 46.87 | 1.9384 | 18.5 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-3.26888
eV/atom
Energy/atom
-7.35083
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9583
eV/atom
Volume/atom
15.35
ų
c/a Ratio
0.7175
Electronic Properties
Metallic
Non-metal
Band Gap
4.932
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
64.465
GPa
GVRH
35.671
GPa
Young's Modulus E
90.349
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.807
Vickers Hardness Est.
5.099
GPa
Ductility
Brittle
Anisotropy
0.128
Lame λ
40.684
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.143
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1280
Homogeneous Poisson ν
0.2660
Debye Temperature
802.8
K
Sound Velocity
3,266.5
m/s
Homogeneity
0.2660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-23141
Reference Citation
The crystal structure and related material properties of Sr5P3BrO12 were obtained from the Materials Project database (MP-ID: mp-23141, 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
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Raw CIF Data
# generated using pymatgen
data_Sr5P3BrO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12349042
_cell_length_b 10.12349042
_cell_length_c 7.26310300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5P3BrO12
_chemical_formula_sum 'Sr10 P6 Br2 O24'
_cell_volume 644.63424841
_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
Sr Sr0 1 0.99728900 0.73857700 0.75000000 1.0
Sr Sr1 1 0.25871200 0.99728900 0.25000000 1.0
Sr Sr2 1 0.73857700 0.74128800 0.25000000 1.0
Sr Sr3 1 0.26142300 0.25871200 0.75000000 1.0
Sr Sr4 1 0.74128800 0.00271100 0.75000000 1.0
Sr Sr5 1 0.00271100 0.26142300 0.25000000 1.0
Sr Sr6 1 0.33333300 0.66666700 0.49863000 1.0
Sr Sr7 1 0.66666700 0.33333300 0.99863000 1.0
Sr Sr8 1 0.66666700 0.33333300 0.50137000 1.0
Sr Sr9 1 0.33333300 0.66666700 0.00137000 1.0
P P10 1 0.40814700 0.37284300 0.25000000 1.0
P P11 1 0.03530400 0.40814700 0.75000000 1.0
P P12 1 0.59185300 0.62715700 0.75000000 1.0
P P13 1 0.96469600 0.59185300 0.25000000 1.0
P P14 1 0.62715700 0.03530400 0.25000000 1.0
P P15 1 0.37284300 0.96469600 0.75000000 1.0
Br Br16 1 0.00000000 0.00000000 0.50000000 1.0
Br Br17 1 0.00000000 0.00000000 0.00000000 1.0
O O18 1 0.35767200 0.26914900 0.42379500 1.0
O O19 1 0.08852300 0.35767200 0.92379500 1.0
O O20 1 0.26914900 0.91147700 0.92379500 1.0
O O21 1 0.73085100 0.08852300 0.42379500 1.0
O O22 1 0.91147700 0.64232800 0.42379500 1.0
O O23 1 0.64232800 0.73085100 0.92379500 1.0
O O24 1 0.64232800 0.73085100 0.57620500 1.0
O O25 1 0.91147700 0.64232800 0.07620500 1.0
O O26 1 0.73085100 0.08852300 0.07620500 1.0
O O27 1 0.26914900 0.91147700 0.57620500 1.0
O O28 1 0.08852300 0.35767200 0.57620500 1.0
O O29 1 0.35767200 0.26914900 0.07620500 1.0
O O30 1 0.41305200 0.53610700 0.75000000 1.0
O O31 1 0.87694500 0.41305200 0.25000000 1.0
O O32 1 0.53610700 0.12305500 0.25000000 1.0
O O33 1 0.46389300 0.87694500 0.75000000 1.0
O O34 1 0.12305500 0.58694800 0.75000000 1.0
O O35 1 0.58694800 0.46389300 0.25000000 1.0
O O36 1 0.34258000 0.48326100 0.25000000 1.0
O O37 1 0.85932000 0.34258000 0.75000000 1.0
O O38 1 0.48326100 0.14068000 0.75000000 1.0
O O39 1 0.51673900 0.85932000 0.25000000 1.0
O O40 1 0.14068000 0.65742000 0.25000000 1.0
O O41 1 0.65742000 0.51673900 0.75000000 1.0
