Navigation

HEAS Data Platform · Materials Science Database

Zr2O

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-753629 · Space group: P312 (#149)

Basic Information

Formula
Zr2O
MP-ID
mp-753629
Elements
2
Sites
18
Density
6.8545
g/cm³
Volume
288.45
ų
Cell a
5.6504
Å
Cell b
5.6502
Å
Cell c
10.4325
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
18.13 4.8934 1.2 (1,0,-1,0)
18.13 4.8933 1.2 (1,-1,0,0)
18.13 4.8933 1.2 (0,1,-1,0)
20.04 4.4302 1.4 (1,-1,0,1)
31.67 2.8252 25.2 (2,-1,-1,0)
31.67 2.8252 25.2 (1,1,-2,0)
31.67 2.8251 25.2 (1,-2,1,0)
34.39 2.6081 100.0 (0,0,0,4)
36.16 2.4842 70.8 (2,-1,-1,-2)
36.16 2.4842 87.0 (1,1,-2,-2)
36.16 2.4842 87.1 (2,-1,-1,2)
36.16 2.4842 70.8 (1,1,-2,2)
36.16 2.4842 87.0 (1,-2,1,-2)
36.16 2.4842 70.8 (1,-2,1,2)
47.44 1.9164 19.0 (2,-1,-1,-4)
47.44 1.9164 13.3 (1,1,-2,-4)
47.44 1.9164 19.0 (1,1,-2,4)
47.44 1.9164 13.3 (2,-1,-1,4)
47.44 1.9164 13.3 (1,-2,1,-4)
47.44 1.9164 19.0 (1,-2,1,4)
56.41 1.6311 32.2 (3,0,-3,0)
56.41 1.6311 32.2 (3,-3,0,0)
56.41 1.6311 32.2 (0,3,-3,0)
62.75 1.4808 14.2 (2,-1,-1,-6)
Get direct link

Energy Properties

Formation Energy/atom
-1.99085
eV/atom
Energy/atom
-9.33863
eV/atom
Energy above Hull
0.0088
eV/atom
Uncorrected Energy
-19.1391
eV/atom
Volume/atom
16.02
ų
c/a Ratio
1.8463

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
153.477
GPa
GVRH
76.375
GPa
Young's Modulus E
196.526
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.010
Vickers Hardness Est.
8.167
GPa
Ductility
Brittle
Anisotropy
0.268
Lame λ
102.560
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.827
Family
Zr-based Alloy
Matrix Element
Zr · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2680
Homogeneous Poisson ν
0.2870
Debye Temperature
451.9
K
Sound Velocity
3,722.2
m/s
Homogeneity
0.2870

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753629
Reference Citation

The crystal structure and related material properties of Zr2O were obtained from the Materials Project database (MP-ID: mp-753629, 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_Zr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65038706
_cell_length_b   5.65023909
_cell_length_c   10.43250800
_cell_angle_alpha   89.99979167
_cell_angle_beta   90.00030392
_cell_angle_gamma   119.99932746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2O
_chemical_formula_sum   'Zr12 O6'
_cell_volume   288.44786291
_cell_formula_units_Z   6
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
  Zr  Zr0  1  0.00084888  0.65806274  0.24614764  1.0
  Zr  Zr1  1  0.00024791  0.66706397  0.74916139  1.0
  Zr  Zr2  1  0.00025332  0.33315603  0.00085755  1.0
  Zr  Zr3  1  0.00082201  0.34285872  0.50386239  1.0
  Zr  Zr4  1  0.33288413  0.33316137  0.74914445  1.0
  Zr  Zr5  1  0.34199121  0.34282913  0.24612625  1.0
  Zr  Zr6  1  0.33290203  0.99971382  0.00083057  1.0
  Zr  Zr7  1  0.34201050  0.99916691  0.50386214  1.0
  Zr  Zr8  1  0.66682009  0.66707855  0.00086122  1.0
  Zr  Zr9  1  0.65716323  0.65799317  0.50389080  1.0
  Zr  Zr10  1  0.65711777  0.99918203  0.24613692  1.0
  Zr  Zr11  1  0.66680510  0.99972852  0.74915340  1.0
  O  O12  1  0.33330937  0.66669267  0.11754061  1.0
  O  O13  1  0.33329206  0.66667866  0.63249581  1.0
  O  O14  1  0.33337958  0.66661363  0.37497745  1.0
  O  O15  1  0.99996583  0.99998257  0.87498643  1.0
  O  O16  1  0.66664770  0.33333142  0.87498397  1.0
  O  O17  1  0.66664128  0.33340508  0.37497700  1.0
Get direct link