B2Mo

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-960 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

B2Mo

MP-ID

mp-960

Elements

Sites

Density

7.3283

g/cm³

Volume

26.64

Å³

Cell a

3.0305

Cell b

3.0305

Cell c

3.3493

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
26.61	3.3493	57.3	(0,0,0,1)
34.16	2.6245	37.3	(1,-1,0,0)
34.16	2.6245	74.6	(1,0,-1,0)
43.82	2.0658	50.0	(1,-1,0,1)
43.82	2.0658	100.0	(1,0,-1,1)
54.82	1.6747	14.1	(0,0,0,2)
61.16	1.5153	20.1	(2,-1,-1,0)
61.16	1.5153	10.0	(1,1,-2,0)
66.20	1.4117	31.9	(1,0,-1,2)
67.89	1.3805	17.0	(2,-1,-1,1)
67.89	1.3805	8.5	(1,1,-2,1)
71.96	1.3122	4.2	(2,-2,0,0)
71.96	1.3122	8.4	(2,0,-2,0)
78.24	1.2218	8.8	(2,-2,0,1)
78.24	1.2218	17.6	(2,0,-2,1)
86.65	1.1236	15.9	(2,-1,-1,2)
86.65	1.1236	7.9	(1,1,-2,2)
87.34	1.1164	2.2	(0,0,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.29254

eV/atom

Energy/atom

-13.88077

eV/atom

Energy above Hull

0.1561

eV/atom

Uncorrected Energy

-8.3438

eV/atom

Volume/atom

8.88

Å³

c/a Ratio

1.1052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

303.426

GPa

G_VRH

158.777

GPa

Young's Modulus E

405.586

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.911

Vickers Hardness Est.

15.172

GPa

Ductility

Brittle

Anisotropy

0.518

Lame λ

197.575

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

Score

0.599

Family

Binary Alloy

Matrix Element

B · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5180

Homogeneous Poisson ν

0.2770

Debye Temperature

745.1

Sound Velocity

5,184.5

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (5)

aaacikvb aaadrzcp aaaeuwlu aaaeydog aaafsaes

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-960

Reference Citation

The crystal structure and related material properties of B2Mo were obtained from the Materials Project database (MP-ID: mp-960, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_B2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03049282
_cell_length_b   3.03049282
_cell_length_c   3.34932100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Mo
_chemical_formula_sum   'B2 Mo1'
_cell_volume   26.63875011
_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
  B  B0  1  0.33333300  0.66666700  0.50000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link