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Zn3Os

Traditional Materials TRA

MP-ID: mp-971960 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Os
MP-ID
mp-971960
Elements
2
Sites
4
Density
11.3355
g/cm³
Volume
56.61
ų
Cell a
4.9067
Å
Cell b
4.9067
Å
Cell c
4.9067
Å
α Angle
135.81
°
β Angle
135.81
°
γ Angle
64.27
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
21.39 4.1549 10.6 (1,1,-1)
26.42 3.3734 25.4 (1,0,0)
34.36 2.6101 6.5 (0,0,1)
40.73 2.2155 8.3 (2,1,-1)
40.83 2.2102 100.0 (1,1,0)
43.57 2.0774 20.7 (2,2,-2)
49.38 1.8456 28.6 (1,-1,1)
54.39 1.6867 3.8 (2,0,0)
56.63 1.6254 3.3 (2,2,-1)
56.87 1.6192 6.6 (1,0,1)
61.16 1.5154 2.7 (3,2,-2)
65.86 1.4181 4.4 (2,1,0)
67.94 1.3798 21.4 (3,1,-1)
72.42 1.3051 8.8 (0,0,2)
76.51 1.2451 1.5 (1,1,1)
78.12 1.2234 14.2 (3,3,-2)
78.60 1.2172 1.4 (2,-1,1)
82.33 1.1712 2.5 (3,2,-1)
82.67 1.1673 1.2 (1,-1,2)
86.03 1.1301 1.1 (4,3,-3)
86.56 1.1245 1.1 (3,0,0)
86.63 1.1238 22.2 (2,0,1)
88.20 1.1078 1.1 (4,2,-2)
88.47 1.1051 10.6 (2,2,0)
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Energy Properties

Formation Energy/atom
0.03727
eV/atom
Energy/atom
-19.89199
eV/atom
Energy above Hull
0.1086
eV/atom
Uncorrected Energy
-3.6431
eV/atom
Volume/atom
14.15
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.1197
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002110
μB/ų

Elastic Properties

KVRH
150.672
GPa
GVRH
-4.070
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-37.020
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-9.425
Lame λ
153.385
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 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
0.814
Family
Zn-based Alloy
Matrix Element
Zn · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971960
Reference Citation

The crystal structure and related material properties of Zn3Os were obtained from the Materials Project database (MP-ID: mp-971960, 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_Zn3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90669379
_cell_length_b   4.90669379
_cell_length_c   4.90669379
_cell_angle_alpha   135.80950896
_cell_angle_beta   135.80950896
_cell_angle_gamma   64.27497519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Os
_chemical_formula_sum   'Zn3 Os1'
_cell_volume   56.61225815
_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
  Zn  Zn0  1  0.75000000  0.25000000  0.50000000  1.0
  Zn  Zn1  1  0.25000000  0.75000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os3  1  0.00000000  0.00000000  0.00000000  1.0
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