Mg15Sb

传统材料 TRA

MP-ID: mp-1023488 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg15Sb

MP-ID

mp-1023488

Elements

Sites

Density

2.2441

g/cm³

Volume

359.86

Å³

Cell a

6.3550

Cell b

6.3550

Cell c

10.2890

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 24)

2θ	d (Å)	I	hkl
8.59	10.2890	34.3	(0,0,0,1)
16.10	5.5036	8.9	(1,-1,0,0)
16.10	5.5036	17.8	(1,0,-1,0)
17.24	5.1445	7.8	(0,0,0,2)
18.28	4.8530	13.6	(1,-1,0,1)
18.28	4.8530	27.2	(1,0,-1,1)
23.67	3.7583	7.5	(1,-1,0,2)
23.67	3.7583	15.0	(1,0,-1,2)
25.98	3.4297	3.0	(0,0,0,3)
28.08	3.1775	4.8	(2,-1,-1,0)
28.08	3.1775	2.4	(1,1,-2,0)
29.42	3.0360	8.6	(2,-1,-1,1)
29.42	3.0360	4.3	(1,1,-2,1)
30.72	2.9108	3.8	(1,-1,0,3)
30.72	2.9108	7.7	(1,0,-1,3)
32.54	2.7518	13.1	(2,-2,0,0)
32.54	2.7518	26.1	(2,0,-2,0)
33.14	2.7034	6.3	(2,-1,-1,2)
33.14	2.7034	3.1	(1,1,-2,2)
33.72	2.6584	3.0	(2,-2,0,1)
33.72	2.6584	6.0	(2,0,-2,1)
34.88	2.5723	39.0	(0,0,0,4)
37.05	2.4265	50.0	(2,-2,0,2)
37.05	2.4265	100.0	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.01023

eV/atom

Energy/atom

-1.79686

eV/atom

Energy above Hull

0.0567

eV/atom

Uncorrected Energy

-5.5391

eV/atom

Volume/atom

22.49

Å³

c/a Ratio

1.6190

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.938

Element Family

N/A

Solute Fraction

0.063

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.802

Family

Mg-based Alloy

Matrix Element

Mg · 0.938

Related Tasks

Related computation task IDs (2)

aaacggnx aaaekobi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023488

Reference Citation

The crystal structure and related material properties of Mg15Sb were obtained from the Materials Project database (MP-ID: mp-1023488, 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_Mg15Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35500698
_cell_length_b   6.35500698
_cell_length_c   10.28902797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00011831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg15Sb
_chemical_formula_sum   'Mg15 Sb1'
_cell_volume   359.86244483
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.99910311  0.49955156  0.50000000  1.0
  Mg  Mg2  1  0.00078203  0.50039052  -0.00000000  1.0
  Mg  Mg3  1  0.50044844  0.49955156  0.50000000  1.0
  Mg  Mg4  1  0.49960948  0.50039052  -0.00000000  1.0
  Mg  Mg5  1  0.50044844  0.00089689  0.50000000  1.0
  Mg  Mg6  1  0.49960948  0.99921797  0.00000000  1.0
  Mg  Mg7  1  0.16736149  0.33472198  0.24969238  1.0
  Mg  Mg8  1  0.16736149  0.33472198  0.75030762  1.0
  Mg  Mg9  1  0.16736149  0.83263851  0.24969238  1.0
  Mg  Mg10  1  0.16736149  0.83263851  0.75030762  1.0
  Mg  Mg11  1  0.66527802  0.83263851  0.24969238  1.0
  Mg  Mg12  1  0.66527802  0.83263851  0.75030762  1.0
  Mg  Mg13  1  0.66666700  0.33333300  0.24964229  1.0
  Mg  Mg14  1  0.66666700  0.33333300  0.75035771  1.0
  Sb  Sb15  1  -0.00000000  -0.00000000  0.50000000  1.0

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