KMg7

传统材料 TRA

MP-ID: mp-1016293 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg7

MP-ID

mp-1016293

Elements

Sites

Density

1.6259

g/cm³

Volume

213.69

Å³

Cell a

6.7632

Cell b

6.7632

Cell c

5.3945

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 16)

2θ	d (Å)	I	hkl
15.13	5.8571	1.6	(1,0,-1,0)
22.41	3.9680	3.5	(1,0,-1,1)
30.53	2.9286	24.5	(2,0,-2,0)
33.22	2.6973	25.6	(0,0,0,2)
34.86	2.5738	100.0	(2,0,-2,1)
45.73	1.9840	15.1	(2,0,-2,2)
54.25	1.6908	17.2	(4,-2,-2,0)
60.41	1.5324	18.5	(2,0,-2,3)
63.54	1.4643	2.6	(4,0,-4,0)
65.11	1.4326	19.1	(4,-2,-2,2)
66.12	1.4132	13.5	(4,0,-4,1)
69.73	1.3486	2.6	(0,0,0,4)
73.61	1.2869	3.3	(4,0,-4,2)
78.00	1.2250	2.8	(2,0,-2,4)
85.53	1.1354	6.2	(4,0,-4,3)
88.29	1.1069	1.9	(6,-2,-4,0)

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Energy Properties

Formation Energy/atom

0.17497

eV/atom

Energy/atom

-4.22545

eV/atom

Energy above Hull

0.1750

eV/atom

Uncorrected Energy

-1.3641

eV/atom

Volume/atom

26.71

Å³

c/a Ratio

0.7976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Mg · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.666

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvol aaacfvsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016293

Reference Citation

The crystal structure and related material properties of KMg7 were obtained from the Materials Project database (MP-ID: mp-1016293, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_KMg7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76323584
_cell_length_b   6.76323584
_cell_length_c   5.39452200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg7
_chemical_formula_sum   'K1 Mg7'
_cell_volume   213.69416844
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00419200  0.50209600  0.00000000  1.0
  Mg  Mg2  1  0.49790400  0.50209600  0.00000000  1.0
  Mg  Mg3  1  0.49790400  0.99580800  0.00000000  1.0
  Mg  Mg4  1  0.17408700  0.34817400  0.50000000  1.0
  Mg  Mg5  1  0.17408700  0.82591300  0.50000000  1.0
  Mg  Mg6  1  0.65182600  0.82591300  0.50000000  1.0
  Mg  Mg7  1  0.66666700  0.33333300  0.50000000  1.0

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