Cr3B4
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-889 · Space group: Immm (#71)
Basic Information
Formula
Cr3B4
MP-ID
mp-889
Elements
2
Sites
7
Density
6.0175
g/cm³
Volume
54.98
ų
Cell a
2.9245
Å
Cell b
2.8981
Å
Cell c
6.8056
Å
α Angle
102.30
°
β Angle
102.41
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.65 | 6.4867 | 7.1 | (0,0,1) |
| 27.50 | 3.2434 | 11.3 | (0,0,2) |
| 31.63 | 2.8284 | 39.1 | (0,1,-1) |
| 31.63 | 2.8284 | 39.0 | (0,1,0) |
| 37.11 | 2.4226 | 92.2 | (1,0,-2) |
| 37.11 | 2.4226 | 92.2 | (1,0,1) |
| 37.35 | 2.4076 | 7.1 | (0,1,-2) |
| 37.35 | 2.4074 | 7.1 | (0,1,1) |
| 41.78 | 2.1622 | 59.6 | (0,0,3) |
| 43.99 | 2.0585 | 8.6 | (1,-1,0) |
| 43.99 | 2.0585 | 8.6 | (1,1,-1) |
| 46.27 | 1.9621 | 99.8 | (1,-1,1) |
| 46.27 | 1.9621 | 100.0 | (1,-1,-1) |
| 46.81 | 1.9409 | 7.9 | (1,0,-3) |
| 47.00 | 1.9332 | 63.0 | (0,1,-3) |
| 47.01 | 1.9331 | 63.1 | (0,1,2) |
| 52.66 | 1.7381 | 16.2 | (1,1,-3) |
| 52.66 | 1.7380 | 16.1 | (1,-1,-2) |
| 56.77 | 1.6217 | 4.2 | (0,0,4) |
| 59.00 | 1.5655 | 14.8 | (1,0,-4) |
| 59.00 | 1.5655 | 14.8 | (1,0,3) |
| 62.27 | 1.4910 | 4.0 | (1,1,-4) |
| 62.27 | 1.4909 | 4.0 | (1,-1,-3) |
| 63.63 | 1.4623 | 31.1 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.34722
eV/atom
Energy/atom
-11.00514
eV/atom
Energy above Hull
0.0289
eV/atom
Uncorrected Energy
-11.0051
eV/atom
Volume/atom
7.85
ų
c/a Ratio
2.3271
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0006
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
300.710
GPa
GVRH
205.660
GPa
Young's Modulus E
502.438
GPa
Poisson Ratio ν
0.222
Pugh Ratio K/G
1.462
Vickers Hardness Est.
25.918
GPa
Ductility
Ductile
Anisotropy
0.080
Lame λ
163.603
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Binary Alloy
Matrix Element
B · 0.571
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0800
Homogeneous Poisson ν
0.2220
Debye Temperature
968.7
K
Sound Velocity
6,469.2
m/s
Homogeneity
0.2220
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-889
Reference Citation
The crystal structure and related material properties of Cr3B4 were obtained from the Materials Project database (MP-ID: mp-889, 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
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Raw CIF Data
# generated using pymatgen
data_Cr3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92450459
_cell_length_b 2.89811874
_cell_length_c 6.80563144
_cell_angle_alpha 102.29691338
_cell_angle_beta 102.40726952
_cell_angle_gamma 90.00000299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3B4
_chemical_formula_sum 'Cr3 B4'
_cell_volume 54.97859453
_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 0.18578468 0.18592222 0.37156835 1.0
Cr Cr1 1 0.81421532 0.81407778 0.62843165 1.0
Cr Cr2 1 0.50000000 0.00000000 -0.00000000 1.0
B B3 1 0.93359505 0.43345906 0.86718909 1.0
B B4 1 0.06640495 0.56654094 0.13281091 1.0
B B5 1 0.35961505 0.35937432 0.71923111 1.0
B B6 1 0.64038495 0.64062568 0.28076889 1.0
