Mg15Mo

Traditional Materials TRA

MP-ID: mp-1023496 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg15Mo

MP-ID

mp-1023496

Elements

Sites

Density

2.1975

g/cm³

Volume

347.99

Å³

Cell a

6.3128

Cell b

6.3128

Cell c

10.0832

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
8.77	10.0832	19.6	(0,0,0,1)
16.21	5.4670	14.6	(1,0,-1,0)
17.59	5.0416	3.4	(0,0,0,2)
18.46	4.8061	19.1	(1,0,-1,1)
24.01	3.7062	7.9	(1,0,-1,2)
28.27	3.1564	3.2	(2,-1,-1,0)
29.66	3.0122	5.1	(2,-1,-1,1)
31.24	2.8633	4.1	(1,0,-1,3)
32.76	2.7335	25.8	(2,0,-2,0)
33.50	2.6753	3.9	(2,-1,-1,2)
33.98	2.6383	3.4	(2,0,-2,1)
35.62	2.5208	25.1	(0,0,0,4)
37.42	2.4030	100.0	(2,0,-2,2)
39.15	2.3009	3.4	(2,-1,-1,3)
39.36	2.2892	3.0	(1,0,-1,4)
42.63	2.1207	3.1	(2,0,-2,3)
43.81	2.0663	1.2	(3,-1,-2,0)
44.77	2.0243	3.6	(3,-1,-2,1)
46.08	1.9697	1.7	(2,-1,-1,4)
47.56	1.9120	4.2	(3,-1,-2,2)
48.09	1.8920	1.9	(1,0,-1,5)
49.17	1.8531	15.6	(2,0,-2,4)
50.92	1.7933	1.1	(3,0,-3,1)
51.95	1.7603	2.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.13026

eV/atom

Energy/atom

-2.07616

eV/atom

Energy above Hull

0.1303

eV/atom

Uncorrected Energy

-2.0762

eV/atom

Volume/atom

21.75

Å³

c/a Ratio

1.5973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2970

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.938

Element Family

N/A

Solute Fraction

0.063

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.938

Related Tasks

Related computation task IDs (2)

aaacggjz aaacggom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023496

Reference Citation

The crystal structure and related material properties of Mg15Mo were obtained from the Materials Project database (MP-ID: mp-1023496, 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_Mg15Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31275594
_cell_length_b   6.31275594
_cell_length_c   10.08324400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg15Mo
_chemical_formula_sum   'Mg15 Mo1'
_cell_volume   347.99171945
_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  0.99978800  0.49989400  0.50000000  1.0
  Mg  Mg2  1  0.00176900  0.50088400  0.00000000  1.0
  Mg  Mg3  1  0.50010600  0.49989400  0.50000000  1.0
  Mg  Mg4  1  0.49911600  0.50088400  0.00000000  1.0
  Mg  Mg5  1  0.50010600  0.00021200  0.50000000  1.0
  Mg  Mg6  1  0.49911600  0.99823100  0.00000000  1.0
  Mg  Mg7  1  0.16047900  0.32095700  0.26018400  1.0
  Mg  Mg8  1  0.16047900  0.32095700  0.73981600  1.0
  Mg  Mg9  1  0.16047900  0.83952100  0.26018400  1.0
  Mg  Mg10  1  0.16047900  0.83952100  0.73981600  1.0
  Mg  Mg11  1  0.67904300  0.83952100  0.26018400  1.0
  Mg  Mg12  1  0.67904300  0.83952100  0.73981600  1.0
  Mg  Mg13  1  0.66666700  0.33333300  0.24907800  1.0
  Mg  Mg14  1  0.66666700  0.33333300  0.75092200  1.0
  Mo  Mo15  1  0.00000000  0.00000000  0.50000000  1.0

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