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CrB2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-374 · Space group: P6/mmm (#191)

Basic Information

Formula
CrB2
MP-ID
mp-374
Elements
2
Sites
3
Density
5.3164
g/cm³
Volume
22.99
ų
Cell a
2.9593
Å
Cell b
2.9593
Å
Cell c
3.0319
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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 12)
2θd (Å)Ihkl
29.46 3.0319 23.2 (0,0,0,1)
35.01 2.5628 66.8 (1,0,-1,0)
46.39 1.9573 100.0 (1,0,-1,1)
61.13 1.5159 8.2 (0,0,0,2)
62.80 1.4796 14.9 (2,-1,-1,0)
62.80 1.4796 7.5 (1,1,-2,0)
70.87 1.3297 10.1 (2,-1,-1,1)
72.43 1.3048 13.1 (1,0,-1,2)
73.97 1.2814 2.0 (2,-2,0,0)
73.97 1.2814 4.1 (2,0,-2,0)
81.56 1.1803 5.3 (2,-2,0,1)
81.56 1.1803 10.7 (2,0,-2,1)
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Energy Properties

Formation Energy/atom
-0.26286
eV/atom
Energy/atom
-10.18488
eV/atom
Energy above Hull
0.0671
eV/atom
Uncorrected Energy
-8.0105
eV/atom
Volume/atom
7.66
ų
c/a Ratio
1.0245

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0057
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.043740
μB/ų

Elastic Properties

KVRH
259.702
GPa
GVRH
185.971
GPa
Young's Modulus E
450.403
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.396
Vickers Hardness Est.
25.772
GPa
Ductility
Ductile
Anisotropy
0.121
Lame λ
135.721
GPa

Feature Analysis

Composition Overview

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.658
Family
Binary Alloy
Matrix Element
B · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1210
Homogeneous Poisson ν
0.2110
Debye Temperature
986.8
K
Sound Velocity
6,537.2
m/s
Homogeneity
0.2110

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-374
Reference Citation

The crystal structure and related material properties of CrB2 were obtained from the Materials Project database (MP-ID: mp-374, 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_CrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95928836
_cell_length_b   2.95928836
_cell_length_c   3.03187100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2
_chemical_formula_sum   'Cr1 B2'
_cell_volume   22.99407201
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.33333300  0.66666700  0.50000000  1.0
  B  B2  1  0.66666700  0.33333300  0.50000000  1.0
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