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Re3Os

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867264 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Re3Os
MP-ID
mp-867264
Elements
2
Sites
8
Density
21.2726
g/cm³
Volume
116.91
ų
Cell a
5.5310
Å
Cell b
5.5310
Å
Cell c
4.4133
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
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
37.55 2.3952 31.4 (2,-2,0,0)
37.56 2.3947 31.6 (2,0,-2,0)
37.56 2.3947 31.6 (0,2,-2,0)
40.90 2.2067 100.0 (0,0,0,2)
42.96 2.1051 65.5 (2,-2,0,1)
42.96 2.1051 65.4 (2,-2,0,-1)
42.97 2.1048 65.2 (2,0,-2,1)
42.97 2.1048 65.3 (2,0,-2,-1)
42.97 2.1048 65.2 (0,2,-2,-1)
42.97 2.1048 65.3 (0,2,-2,1)
56.72 1.6229 9.6 (2,-2,0,2)
56.72 1.6229 9.7 (2,-2,0,-2)
56.73 1.6228 9.8 (2,0,-2,2)
56.73 1.6228 19.5 (2,0,-2,-2)
56.73 1.6228 9.7 (0,2,-2,2)
67.77 1.3828 22.8 (4,-2,-2,0)
67.77 1.3828 22.8 (2,-4,2,0)
67.78 1.3825 22.8 (2,2,-4,0)
75.90 1.2536 12.5 (2,-2,0,3)
75.90 1.2535 12.5 (2,-2,0,-3)
75.91 1.2535 12.4 (2,0,-2,3)
75.91 1.2535 12.4 (0,2,-2,-3)
75.91 1.2535 12.5 (2,0,-2,-3)
75.91 1.2535 12.5 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.06244
eV/atom
Energy/atom
-52.61671
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.6167
eV/atom
Volume/atom
14.61
ų
c/a Ratio
0.7979

Electronic Properties

Metallic
Metal
Band Gap
0
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
374.539
GPa
GVRH
203.733
GPa
Young's Modulus E
517.387
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.838
Vickers Hardness Est.
19.001
GPa
Ductility
Brittle
Anisotropy
0.047
Lame λ
238.717
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Re · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0470
Homogeneous Poisson ν
0.2700
Debye Temperature
419.3
K
Sound Velocity
3,443.8
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867264
Reference Citation

The crystal structure and related material properties of Re3Os were obtained from the Materials Project database (MP-ID: mp-867264, 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_Re3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53102431
_cell_length_b   5.53101105
_cell_length_c   4.41333776
_cell_angle_alpha   90.00010183
_cell_angle_beta   89.99989939
_cell_angle_gamma   120.01222464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Os
_chemical_formula_sum   'Re6 Os2'
_cell_volume   116.91073220
_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
  Re  Re0  1  0.83453813  0.16546307  0.74987891  1.0
  Re  Re1  1  0.33073192  0.16544533  0.74986259  1.0
  Re  Re2  1  0.83456080  0.66927275  0.74986293  1.0
  Re  Re3  1  0.16546087  0.83453993  0.25012309  1.0
  Re  Re4  1  0.66927008  0.83455667  0.25013841  1.0
  Re  Re5  1  0.16544120  0.33072925  0.25013707  1.0
  Os  Os6  1  0.66673190  0.33326800  0.25007658  1.0
  Os  Os7  1  0.33327110  0.66673300  0.74992442  1.0
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