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ZrCr2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-903 · Space group: Fd-3m (#227)

Basic Information

Formula
ZrCr2
MP-ID
mp-903
Elements
2
Sites
6
Density
7.2157
g/cm³
Volume
89.85
ų
Cell a
5.0274
Å
Cell b
5.0274
Å
Cell c
5.0274
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-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 23)
2θd (Å)Ihkl
21.65 4.1049 2.6 (1,0,0)
35.72 2.5137 16.4 (1,2,1)
35.72 2.5137 65.6 (1,0,-1)
35.72 2.5137 16.4 (1,1,2)
42.15 2.1437 100.0 (2,1,0)
42.15 2.1437 100.0 (2,1,2)
44.12 2.0524 23.0 (0,2,0)
44.12 2.0524 23.0 (2,0,0)
64.17 1.4513 2.8 (1,3,0)
64.17 1.4513 8.5 (0,3,1)
64.17 1.4513 16.9 (3,1,0)
64.17 1.4513 5.6 (1,0,3)
68.59 1.3683 10.7 (2,3,0)
68.59 1.3683 28.4 (2,2,-1)
68.59 1.3683 17.8 (1,-2,-2)
75.67 1.2569 7.3 (2,4,2)
75.67 1.2569 21.9 (2,-2,0)
75.67 1.2569 7.3 (2,0,-2)
75.67 1.2569 7.3 (2,2,4)
86.59 1.1242 1.2 (3,4,1)
86.59 1.1242 2.4 (2,3,-1)
86.59 1.1242 6.1 (1,4,3)
86.59 1.1242 4.9 (4,1,3)
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Energy Properties

Formation Energy/atom
0.16899
eV/atom
Energy/atom
-17.46317
eV/atom
Energy above Hull
0.1690
eV/atom
Uncorrected Energy
-17.4632
eV/atom
Volume/atom
14.97
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
0.0014
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
180.270
GPa
GVRH
54.434
GPa
Young's Modulus E
148.368
GPa
Poisson Ratio ν
0.363
Pugh Ratio K/G
3.312
Vickers Hardness Est.
2.106
GPa
Ductility
Brittle
Anisotropy
0.013
Lame λ
143.981
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 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
0.755
Family
Binary Alloy
Matrix Element
Cr · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0130
Homogeneous Poisson ν
0.3630
Debye Temperature
373.5
K
Sound Velocity
3,093.4
m/s
Homogeneity
0.3630

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-903
Reference Citation

The crystal structure and related material properties of ZrCr2 were obtained from the Materials Project database (MP-ID: mp-903, 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_ZrCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02739671
_cell_length_b   5.02739754
_cell_length_c   5.02739590
_cell_angle_alpha   60.00000407
_cell_angle_beta   59.99999847
_cell_angle_gamma   59.99999672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2
_chemical_formula_sum   'Zr2 Cr4'
_cell_volume   89.84925311
_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
  Zr  Zr0  1  0.87500000  0.87500000  0.87500000  1.0
  Zr  Zr1  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  -0.00000000  0.50000000  1.0
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