Mg6CrSi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017381 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CrSi

MP-ID

mp-1017381

Elements

Sites

Density

2.3513

g/cm³

Volume

319.09

Å³

Cell a

4.8352

Cell b

6.2152

Cell c

10.6180

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.53	5.3638	13.1	(0,1,1)
16.70	5.3090	6.8	(0,0,2)
18.35	4.8352	2.5	(1,0,0)
24.79	3.5914	4.5	(1,1,1)
24.91	3.5748	2.2	(1,0,2)
28.73	3.1076	1.4	(0,2,0)
29.03	3.0756	2.1	(0,1,3)
33.41	2.6819	28.6	(0,2,2)
33.77	2.6545	10.5	(0,0,4)
34.30	2.6142	1.1	(1,2,0)
34.56	2.5951	2.9	(1,1,3)
37.19	2.4176	37.8	(2,0,0)
38.38	2.3453	100.0	(1,2,2)
38.70	2.3269	52.2	(1,0,4)
40.95	2.2041	2.2	(2,1,1)
41.02	2.2002	1.3	(2,0,2)
48.57	1.8744	1.1	(1,3,1)
48.90	1.8626	1.9	(1,2,4)
49.09	1.8557	2.1	(1,1,5)
50.85	1.7957	16.2	(2,2,2)
51.10	1.7874	6.1	(2,0,4)
59.49	1.5538	8.8	(0,4,0)
60.17	1.5378	16.0	(0,2,6)
67.84	1.3815	16.9	(3,2,2)

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Energy Properties

Formation Energy/atom

0.17495

eV/atom

Energy/atom

-2.93270

eV/atom

Energy above Hull

0.2560

eV/atom

Uncorrected Energy

-2.9416

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

2.1960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3810

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.5190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2122

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfxbs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017381

Reference Citation

The crystal structure and related material properties of Mg6CrSi were obtained from the Materials Project database (MP-ID: mp-1017381, 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_Mg6CrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83521700
_cell_length_b   6.21517900
_cell_length_c   10.61796300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrSi
_chemical_formula_sum   'Mg12 Cr2 Si2'
_cell_volume   319.08825447
_cell_formula_units_Z   2
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  0.25698800  0.08785900  1.0
  Mg  Mg1  1  0.00000000  0.74301200  0.08785900  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83222000  1.0
  Mg  Mg3  1  0.50000000  0.24435100  0.91417200  1.0
  Mg  Mg4  1  0.50000000  0.75564900  0.91417200  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66511700  1.0
  Mg  Mg6  1  0.00000000  0.75698800  0.58785900  1.0
  Mg  Mg7  1  0.00000000  0.24301200  0.58785900  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33222000  1.0
  Mg  Mg9  1  0.50000000  0.74435100  0.41417200  1.0
  Mg  Mg10  1  0.50000000  0.25564900  0.41417200  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16511700  1.0
  Cr  Cr12  1  0.50000000  0.50000000  0.17672900  1.0
  Cr  Cr13  1  0.50000000  0.00000000  0.67672900  1.0
  Si  Si14  1  0.00000000  0.50000000  0.32187200  1.0
  Si  Si15  1  0.00000000  0.00000000  0.82187200  1.0

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