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ZnCr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-971752 · Space group: Fm-3m (#225)

Basic Information

Formula
ZnCr3
MP-ID
mp-971752
Elements
2
Sites
4
Density
7.0340
g/cm³
Volume
52.27
ų
Cell a
4.1967
Å
Cell b
4.1967
Å
Cell c
4.1967
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 4)
2θd (Å)Ihkl
26.00 3.4266 1.4 (1,1,1)
43.11 2.0984 100.0 (2,1,1)
62.61 1.4838 14.8 (2,2,0)
79.04 1.2115 28.2 (3,3,2)
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Energy Properties

Formation Energy/atom
0.23314
eV/atom
Energy/atom
-13.29952
eV/atom
Energy above Hull
0.2331
eV/atom
Uncorrected Energy
-7.3216
eV/atom
Volume/atom
13.07
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.5310
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.067560
μB/ų

Elastic Properties

KVRH
108.873
GPa
GVRH
71.217
GPa
Young's Modulus E
175.405
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.529
Vickers Hardness Est.
11.761
GPa
Ductility
Ductile
Anisotropy
0.342
Lame λ
61.395
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 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
0.731
Family
Binary Alloy
Matrix Element
Cr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3420
Homogeneous Poisson ν
0.2310
Debye Temperature
445.5
K
Sound Velocity
3,525.0
m/s
Homogeneity
0.2310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971752
Reference Citation

The crystal structure and related material properties of ZnCr3 were obtained from the Materials Project database (MP-ID: mp-971752, 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_ZnCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19674097
_cell_length_b   4.19674097
_cell_length_c   4.19674097
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr3
_chemical_formula_sum   'Zn1 Cr3'
_cell_volume   52.26626868
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr2  1  0.75000000  0.75000000  0.75000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.50000000  1.0
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