Mg7B

传统材料 TRA

MP-ID: mp-1016262 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg7B

MP-ID

mp-1016262

Elements

Sites

Density

1.8682

g/cm³

Volume

160.84

Å³

Cell a

6.1665

Cell b

6.1665

Cell c

4.8840

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 19)

2θ	d (Å)	I	hkl
16.60	5.3404	2.5	(1,0,-1,0)
18.16	4.8840	1.1	(0,0,0,1)
24.70	3.6041	5.3	(1,0,-1,1)
28.96	3.0833	1.1	(2,-1,-1,0)
33.56	2.6702	25.1	(2,0,-2,0)
34.40	2.6072	1.7	(2,-1,-1,1)
36.81	2.4420	25.3	(0,0,0,2)
38.42	2.3429	100.0	(2,0,-2,1)
44.91	2.0185	1.7	(3,-1,-2,0)
50.66	1.8020	14.8	(2,0,-2,2)
59.41	1.5558	1.5	(3,-1,-2,2)
60.01	1.5416	16.6	(4,-2,-2,0)
67.37	1.3900	17.4	(2,0,-2,3)
70.54	1.3351	2.5	(4,0,-4,0)
72.51	1.3036	18.1	(4,-2,-2,2)
73.54	1.2878	13.0	(4,0,-4,1)
78.30	1.2210	2.4	(0,0,0,4)
82.31	1.1715	3.1	(4,0,-4,2)
87.94	1.1104	2.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.34893

eV/atom

Energy/atom

-4.21750

eV/atom

Energy above Hull

0.3819

eV/atom

Uncorrected Energy

-1.8777

eV/atom

Volume/atom

20.10

Å³

c/a Ratio

0.7920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.125

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvnw aaacfvte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016262

Reference Citation

The crystal structure and related material properties of Mg7B were obtained from the Materials Project database (MP-ID: mp-1016262, 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_Mg7B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16651196
_cell_length_b   6.16651196
_cell_length_c   4.88400000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7B
_chemical_formula_sum   'Mg7 B1'
_cell_volume   160.83680795
_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
  Mg  Mg0  1  0.99892800  0.49946400  0.00000000  1.0
  Mg  Mg1  1  0.50053600  0.49946400  0.00000000  1.0
  Mg  Mg2  1  0.50053600  0.00107200  0.00000000  1.0
  Mg  Mg3  1  0.15967200  0.31934500  0.50000000  1.0
  Mg  Mg4  1  0.15967200  0.84032800  0.50000000  1.0
  Mg  Mg5  1  0.68065500  0.84032800  0.50000000  1.0
  Mg  Mg6  1  0.66666700  0.33333300  0.50000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0

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