CrB4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1078278 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

CrB4

MP-ID

mp-1078278

Elements

Sites

Density

4.3356

g/cm³

Volume

72.95

Å³

Cell a

2.8457

Cell b

4.7064

Cell c

5.4472

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

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
25.00	3.5613	100.0	(0,1,1)
32.88	2.7236	19.6	(0,0,2)
35.59	2.5222	23.3	(1,0,1)
36.91	2.4352	66.2	(1,1,0)
38.25	2.3532	7.2	(0,2,0)
50.26	1.8154	32.2	(1,1,2)
51.31	1.7806	22.4	(0,2,2)
53.24	1.7206	40.7	(1,2,1)
54.14	1.6940	17.9	(0,1,3)
60.48	1.5307	19.9	(1,0,3)
61.51	1.5075	13.3	(0,3,1)
65.62	1.4228	8.3	(2,0,0)
68.27	1.3739	2.3	(1,3,0)
68.96	1.3618	1.4	(0,0,4)
71.39	1.3213	8.5	(2,1,1)
73.86	1.2831	4.1	(1,2,3)
75.37	1.2611	2.9	(2,0,2)
77.88	1.2266	10.0	(1,3,2)
78.57	1.2176	1.5	(2,2,0)
80.87	1.1886	5.3	(1,1,4)
81.00	1.1871	1.6	(0,3,3)
81.70	1.1787	5.0	(0,2,4)
81.87	1.1766	2.0	(0,4,0)
87.82	1.1116	8.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.26536

eV/atom

Energy/atom

-9.15711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1571

eV/atom

Volume/atom

7.30

Å³

c/a Ratio

1.9142

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

274.936

GPa

G_VRH

261.781

GPa

Young's Modulus E

596.138

GPa

Poisson Ratio ν

0.139

Pugh Ratio K/G

1.050

Vickers Hardness Est.

46.047

GPa

Ductility

Ductile

Anisotropy

0.258

Lame λ

100.415

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.800

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.724

Family

Binary Alloy

Matrix Element

B · 0.800

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2580

Homogeneous Poisson ν

0.1390

Debye Temperature

1,308.3

Sound Velocity

8,525.1

m/s

Homogeneity

0.1390

Related Tasks

Related computation task IDs (5)

aaadmuen aaadsnxf aaaemrkj aaaeuobl aaafjgqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078278

Reference Citation

The crystal structure and related material properties of CrB4 were obtained from the Materials Project database (MP-ID: mp-1078278, 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_CrB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84567529
_cell_length_b   4.70638119
_cell_length_c   5.44720661
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB4
_chemical_formula_sum   'Cr2 B8'
_cell_volume   72.95352658
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  -0.00000000  -0.00000000  1.0
  B  B2  1  0.50000000  0.66334107  0.86817067  1.0
  B  B3  1  0.50000000  0.33665893  0.13182933  1.0
  B  B4  1  -0.00000000  0.16334107  0.63182933  1.0
  B  B5  1  0.00000000  0.83665893  0.36817067  1.0
  B  B6  1  0.50000000  0.72524491  0.18024983  1.0
  B  B7  1  0.50000000  0.27475509  0.81975017  1.0
  B  B8  1  0.00000000  0.22524491  0.31975017  1.0
  B  B9  1  0.00000000  0.77475509  0.68024983  1.0

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