B

Traditional Materials TRA

MP-ID: mp-632401 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MP-ID

mp-632401

Elements

Sites

Density

2.2726

g/cm³

Volume

94.79

Å³

Cell a

9.8157

Cell b

2.9243

Cell c

5.7591

α Angle

103.83

β Angle

139.80

γ Angle

64.18

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
15.29	5.7966	50.4	(1,0,0)
16.12	5.4981	100.0	(1,0,-1)
20.13	4.4116	32.1	(2,0,-1)
24.26	3.6685	30.6	(0,0,1)
30.85	2.8983	7.9	(2,0,0)
31.54	2.8362	7.0	(1,1,0)
31.78	2.8155	5.5	(2,1,-1)
32.18	2.7820	21.3	(3,0,-1)
32.57	2.7490	14.6	(2,0,-2)
33.43	2.6806	6.5	(3,0,-2)
34.52	2.5981	14.8	(0,1,0)
34.79	2.5787	16.1	(3,1,-1)
35.92	2.4999	18.6	(2,1,0)
36.09	2.4888	23.6	(1,1,-1)
37.63	2.3901	23.2	(1,0,1)
38.73	2.3249	2.4	(1,0,-2)
39.13	2.3024	2.1	(0,1,1)
39.71	2.2695	3.4	(3,1,-2)
40.44	2.2304	4.5	(1,-1,-1)
40.91	2.2058	8.5	(4,0,-2)
41.06	2.1984	4.8	(4,1,-2)
43.80	2.0667	3.8	(4,1,-1)
45.84	1.9794	8.1	(3,1,0)
45.94	1.9754	7.6	(0,1,-1)

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Energy Properties

Formation Energy/atom

0.29154

eV/atom

Energy/atom

-7.05482

eV/atom

Energy above Hull

0.2915

eV/atom

Uncorrected Energy

-6.3879

eV/atom

Volume/atom

7.90

Å³

c/a Ratio

0.5867

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

1.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.378

Family

Pure Metal

Matrix Element

B · 1.000

Related Tasks

Related computation task IDs (5)

aaaditdw aaadoipe aaaduntq aaadygmr aaaepzvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632401

Reference Citation

The crystal structure and related material properties of B were obtained from the Materials Project database (MP-ID: mp-632401, 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_B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81572544
_cell_length_b   2.92433050
_cell_length_c   5.75907366
_cell_angle_alpha   103.83008953
_cell_angle_beta   139.80208783
_cell_angle_gamma   64.18261163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B
_chemical_formula_sum   B12
_cell_volume   94.79220892
_cell_formula_units_Z   12
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  0.59962294  0.05366494  0.21435239  1.0
  B  B1  1  0.01161970  0.85576507  0.08831486  1.0
  B  B2  1  0.98315196  0.30403169  0.89981988  1.0
  B  B3  1  0.38897697  0.13269411  0.75105792  1.0
  B  B4  1  0.19025876  0.52566363  0.05731316  1.0
  B  B5  1  0.75281142  0.41288624  0.40668365  1.0
  B  B6  1  0.74003257  0.98773042  0.63793898  1.0
  B  B7  1  0.47411968  0.36566764  0.42338029  1.0
  B  B8  1  0.04515773  0.11573545  0.66888663  1.0
  B  B9  1  0.15776501  0.87026416  0.52532038  1.0
  B  B10  1  0.45051459  0.94767676  0.53221315  1.0
  B  B11  1  0.22197569  0.40515990  0.78858070  1.0

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