B5Mo2

传统材料 TRA

MP-ID: mp-1104594 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

B5Mo2

MP-ID

mp-1104594

Elements

Sites

Density

6.0047

g/cm³

Volume

136.02

Å³

Cell a

3.9051

Cell b

3.9051

Cell c

10.2969

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

P6_3/mmc

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 24)

2θ	d (Å)	I	hkl
26.35	3.3828	100.0	(1,0,-1,0)
26.36	3.3814	49.9	(1,-1,0,0)
31.65	2.8271	2.4	(1,0,-1,2)
31.66	2.8263	1.2	(1,-1,0,2)
34.85	2.5742	23.6	(0,0,0,4)
44.21	2.0485	57.2	(1,0,-1,4)
44.22	2.0482	28.6	(1,-1,0,4)
46.49	1.9533	13.3	(1,1,-2,0)
46.51	1.9525	26.7	(2,-1,-1,0)
49.96	1.8257	1.1	(2,-1,-1,2)
53.39	1.7161	1.8	(0,0,0,6)
54.23	1.6914	17.7	(2,0,-2,0)
54.26	1.6907	8.8	(2,-2,0,0)
59.40	1.5561	13.0	(1,1,-2,4)
59.41	1.5557	26.0	(2,-1,-1,4)
60.49	1.5305	1.2	(1,0,-1,6)
66.10	1.4136	12.4	(2,0,-2,4)
66.12	1.4132	6.2	(2,-2,0,4)
73.46	1.2890	1.4	(2,-1,-1,6)
73.59	1.2871	3.1	(0,0,0,8)
74.15	1.2787	5.3	(2,1,-3,0)
74.18	1.2784	5.3	(3,-1,-2,0)
74.19	1.2781	5.3	(3,-2,-1,0)
79.58	1.2047	1.4	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

0.41290

eV/atom

Energy/atom

-12.28363

eV/atom

Energy above Hull

0.7975

eV/atom

Uncorrected Energy

-7.4423

eV/atom

Volume/atom

9.72

Å³

c/a Ratio

2.6368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.714

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Binary Alloy

Matrix Element

B · 0.714

Related Tasks

Related computation task IDs (1)

aaaebzkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104594

Reference Citation

The crystal structure and related material properties of B5Mo2 were obtained from the Materials Project database (MP-ID: mp-1104594, 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_B5Mo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90505690
_cell_length_b   3.90505690
_cell_length_c   10.29686000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97280455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B5Mo2
_chemical_formula_sum   'B10 Mo4'
_cell_volume   136.02198897
_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
  B  B0  1  0.66665500  0.33334500  0.83823400  1.0
  B  B1  1  0.33334500  0.66665500  0.16176600  1.0
  B  B2  1  0.33334500  0.66665500  0.33823400  1.0
  B  B3  1  0.66665500  0.33334500  0.66176600  1.0
  B  B4  1  0.50000000  0.00000000  0.50000000  1.0
  B  B5  1  0.50000000  0.50000000  0.50000000  1.0
  B  B6  1  0.00000000  0.50000000  0.50000000  1.0
  B  B7  1  0.50000000  0.00000000  0.00000000  1.0
  B  B8  1  0.50000000  0.50000000  0.00000000  1.0
  B  B9  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo10  1  0.00009200  0.99990800  0.86689600  1.0
  Mo  Mo11  1  0.99990800  0.00009200  0.13310400  1.0
  Mo  Mo12  1  0.99990800  0.00009200  0.36689600  1.0
  Mo  Mo13  1  0.00009200  0.99990800  0.63310400  1.0

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