CrB

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1080664 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

CrB

MP-ID

mp-1080664

Elements

Sites

Density

6.3562

g/cm³

Volume

65.63

Å³

Cell a

2.9005

Cell b

2.9005

Cell c

8.0668

α Angle

100.36

β Angle

100.36

γ Angle

90.00

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.80	3.9008	8.8	(0,0,2)
31.37	2.8517	6.2	(0,1,-1)
31.37	2.8517	6.2	(1,0,-1)
31.37	2.8516	6.2	(0,1,0)
31.37	2.8516	6.2	(1,0,0)
35.43	2.5333	36.4	(0,1,-2)
35.43	2.5333	36.4	(1,0,-2)
35.44	2.5331	36.4	(0,1,1)
35.44	2.5331	36.4	(1,0,1)
42.55	2.1246	41.0	(0,1,-3)
42.55	2.1246	40.9	(1,0,-3)
42.55	2.1244	41.0	(0,1,2)
42.55	2.1244	40.9	(1,0,2)
45.74	1.9837	50.0	(1,1,-2)
45.74	1.9836	50.0	(1,1,0)
45.74	1.9835	100.0	(1,-1,1)
46.57	1.9504	51.6	(0,0,4)
51.72	1.7675	16.8	(0,1,-4)
51.72	1.7675	16.8	(1,0,-4)
51.72	1.7673	16.8	(0,1,3)
51.72	1.7673	16.8	(1,0,3)
57.20	1.6105	8.9	(1,1,-4)
57.20	1.6104	17.8	(1,-1,3)
57.21	1.6103	8.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.41076

eV/atom

Energy/atom

-11.62061

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6206

eV/atom

Volume/atom

8.20

Å³

c/a Ratio

2.7812

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

304.935

GPa

G_VRH

230.980

GPa

Young's Modulus E

553.249

GPa

Poisson Ratio ν

0.198

Pugh Ratio K/G

1.320

Vickers Hardness Est.

31.880

GPa

Ductility

Ductile

Anisotropy

0.068

Lame λ

150.948

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.834

Family

Binary Alloy

Matrix Element

Cr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0680

Homogeneous Poisson ν

0.1980

Debye Temperature

981.9

Sound Velocity

6,653.3

m/s

Homogeneity

0.1980

Related Tasks

Related computation task IDs (5)

aaadmken aaadsrcx aaaeikbn aaaeuuae aaafwxja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080664

Reference Citation

The crystal structure and related material properties of CrB were obtained from the Materials Project database (MP-ID: mp-1080664, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90046917
_cell_length_b   2.90049441
_cell_length_c   8.06683755
_cell_angle_alpha   100.36195838
_cell_angle_beta   100.36187020
_cell_angle_gamma   89.99591205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB
_chemical_formula_sum   'Cr4 B4'
_cell_volume   65.63257254
_cell_formula_units_Z   4
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  0.57260837  0.82259573  0.14517640  1.0
  Cr  Cr1  1  0.82260045  0.57261428  0.64518823  1.0
  Cr  Cr2  1  0.42742238  0.17743602  0.85488451  1.0
  Cr  Cr3  1  0.17734458  0.42733299  0.35470694  1.0
  B  B4  1  0.71727520  0.96724782  0.43458736  1.0
  B  B5  1  0.96727501  0.71730113  0.93463442  1.0
  B  B6  1  0.28271688  0.03274352  0.56540081  1.0
  B  B7  1  0.03275614  0.28272850  0.06542133  1.0

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