Mg14CoSi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026870 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoSi

MP-ID

mp-1026870

Elements

Sites

Density

2.1159

g/cm³

Volume

335.33

Å³

Cell a

6.1827

Cell b

6.1827

Cell c

10.1292

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
8.73	10.1292	5.8	(0,0,0,1)
16.56	5.3544	6.3	(1,0,-1,0)
17.51	5.0646	1.4	(0,0,0,2)
18.75	4.7337	4.7	(1,0,-1,1)
24.19	3.6794	1.6	(1,0,-1,2)
28.88	3.0914	1.2	(2,-1,-1,0)
33.47	2.6772	24.5	(2,0,-2,0)
33.98	2.6387	1.3	(2,-1,-1,2)
35.45	2.5323	26.9	(0,0,0,4)
38.02	2.3669	100.0	(2,0,-2,2)
39.36	2.2892	1.2	(1,0,-1,4)
39.52	2.2801	1.0	(2,-1,-1,3)
43.12	2.0978	1.2	(2,0,-2,3)
48.44	1.8793	1.2	(2,1,-3,2)
49.55	1.8397	15.3	(2,0,-2,4)
59.84	1.5457	16.5	(4,-2,-2,0)
65.35	1.4280	18.2	(2,0,-2,6)
70.33	1.3386	1.7	(4,0,-4,0)
71.51	1.3193	6.1	(4,-2,-2,4)
71.51	1.3193	12.2	(2,2,-4,4)
73.12	1.2942	8.6	(4,0,-4,2)
73.12	1.2942	4.3	(0,4,-4,2)
75.02	1.2662	2.6	(0,0,0,8)
81.30	1.1834	3.2	(4,0,-4,4)

Get direct link

Energy Properties

Formation Energy/atom

0.11314

eV/atom

Energy/atom

-2.09845

eV/atom

Energy above Hull

0.1841

eV/atom

Uncorrected Energy

-2.1029

eV/atom

Volume/atom

20.96

Å³

c/a Ratio

1.6383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0359

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3441

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1919

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.461

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026870

Reference Citation

The crystal structure and related material properties of Mg14CoSi were obtained from the Materials Project database (MP-ID: mp-1026870, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg14CoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18273782
_cell_length_b   6.18273735
_cell_length_c   10.12923405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoSi
_chemical_formula_sum   'Mg14 Co1 Si1'
_cell_volume   335.32725630
_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  0.16444394  0.83222147  0.12500000  1.0
  Mg  Mg1  1  0.16721324  0.83360612  0.62500000  1.0
  Mg  Mg2  1  0.66777853  0.33555606  0.12500000  1.0
  Mg  Mg3  1  0.66639388  0.33278676  0.62500000  1.0
  Mg  Mg4  1  0.66777853  0.83222147  0.12500000  1.0
  Mg  Mg5  1  0.66639388  0.83360612  0.62500000  1.0
  Mg  Mg6  1  0.32697013  0.17302987  0.36659484  1.0
  Mg  Mg7  1  0.32697013  0.17302987  0.88340516  1.0
  Mg  Mg8  1  0.32697013  0.65394126  0.36659484  1.0
  Mg  Mg9  1  0.32697013  0.65394126  0.88340516  1.0
  Mg  Mg10  1  0.84605874  0.17302987  0.36659484  1.0
  Mg  Mg11  1  0.84605874  0.17302987  0.88340516  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37484056  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87515944  1.0
  Co  Co14  1  0.16666700  0.33333300  0.12500000  1.0
  Si  Si15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link