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TcOs3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867212 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TcOs3
MP-ID
mp-867212
Elements
2
Sites
8
Density
19.6464
g/cm³
Volume
113.04
ų
Cell a
5.4949
Å
Cell b
5.4949
Å
Cell c
4.3228
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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
18.65 4.7588 2.0 (1,-1,0,0)
27.88 3.1997 2.8 (1,0,-1,1)
27.88 3.1997 5.5 (1,-1,0,1)
32.59 2.7475 2.4 (2,-1,-1,0)
32.59 2.7475 1.2 (1,-2,1,0)
37.81 2.3794 12.2 (2,0,-2,0)
37.81 2.3794 24.5 (2,-2,0,0)
41.79 2.1614 37.1 (0,0,0,2)
43.41 2.0845 50.0 (2,0,-2,1)
43.41 2.0845 100.0 (2,-2,0,1)
53.98 1.6987 1.3 (1,1,-2,2)
57.61 1.5999 14.6 (2,0,-2,2)
57.61 1.5999 7.3 (0,2,-2,2)
68.28 1.3737 8.8 (4,-2,-2,0)
68.28 1.3737 8.8 (2,2,-4,0)
68.28 1.3737 8.8 (2,-4,2,0)
77.43 1.2325 18.5 (2,0,-2,3)
77.43 1.2325 9.2 (0,2,-2,3)
80.78 1.1897 1.4 (4,0,-4,0)
80.78 1.1897 1.4 (4,-4,0,0)
80.78 1.1897 1.4 (0,4,-4,0)
83.36 1.1594 20.6 (4,-2,-2,2)
83.36 1.1594 10.3 (2,-4,2,2)
84.46 1.1470 7.5 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
-0.09121
eV/atom
Energy/atom
-46.32130
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.3213
eV/atom
Volume/atom
14.13
ų
c/a Ratio
0.7867

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
377.014
GPa
GVRH
239.966
GPa
Young's Modulus E
593.895
GPa
Poisson Ratio ν
0.237
Pugh Ratio K/G
1.571
Vickers Hardness Est.
26.097
GPa
Ductility
Ductile
Anisotropy
0.017
Lame λ
217.037
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 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
0.641
Family
Binary Alloy
Matrix Element
Os · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0170
Homogeneous Poisson ν
0.2370
Debye Temperature
502.9
K
Sound Velocity
3,874.4
m/s
Homogeneity
0.2370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867212
Reference Citation

The crystal structure and related material properties of TcOs3 were obtained from the Materials Project database (MP-ID: mp-867212, 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_TcOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49494077
_cell_length_b   5.49493913
_cell_length_c   4.32279600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcOs3
_chemical_formula_sum   'Tc2 Os6'
_cell_volume   113.03717190
_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
  Tc  Tc0  1  0.33333300  0.66666600  0.75000100  1.0
  Tc  Tc1  1  0.66666800  0.33333400  0.25000100  1.0
  Os  Os2  1  0.16731348  0.33462696  0.25000100  1.0
  Os  Os3  1  0.66537304  0.83268852  0.25000100  1.0
  Os  Os4  1  0.16731348  0.83268852  0.25000100  1.0
  Os  Os5  1  0.83268752  0.66537204  0.75000100  1.0
  Os  Os6  1  0.33462796  0.16731348  0.75000100  1.0
  Os  Os7  1  0.83268752  0.16731348  0.75000100  1.0
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