SrMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016300 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Cr

MP-ID

mp-1016300

Elements

Sites

Density

2.3436

g/cm³

Volume

404.50

Å³

Cell a

5.2031

Cell b

6.6825

Cell c

11.6339

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
15.23	5.8169	4.5	(0,0,2)
15.29	5.7946	35.6	(0,1,1)
17.04	5.2031	2.5	(1,0,0)
22.93	3.8781	19.3	(1,0,2)
22.97	3.8714	17.3	(1,1,1)
26.58	3.3541	2.2	(0,1,3)
26.68	3.3412	6.9	(0,2,0)
30.74	2.9085	12.9	(0,0,4)
30.86	2.8973	25.0	(0,2,2)
31.74	2.8191	16.5	(1,1,3)
31.83	2.8115	1.2	(1,2,0)
34.47	2.6015	36.5	(2,0,0)
35.36	2.5388	49.3	(1,0,4)
35.46	2.5313	100.0	(1,2,2)
37.88	2.3749	1.0	(2,0,2)
37.91	2.3733	7.5	(2,1,1)
41.08	2.1974	4.9	(0,1,5)
41.15	2.1938	3.3	(0,2,4)
41.27	2.1877	3.6	(0,3,1)
44.05	2.0557	1.2	(2,1,3)
44.12	2.0527	3.4	(2,2,0)
44.77	2.0243	1.0	(1,1,5)
44.84	2.0214	3.3	(1,2,4)
44.95	2.0167	1.8	(1,3,1)

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Energy Properties

Formation Energy/atom

0.24890

eV/atom

Energy/atom

-2.39213

eV/atom

Energy above Hull

0.2779

eV/atom

Uncorrected Energy

-2.3921

eV/atom

Volume/atom

25.28

Å³

c/a Ratio

2.2360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9291

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022070

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

0.000

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

1.7397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1775

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016300

Reference Citation

The crystal structure and related material properties of SrMg6Cr were obtained from the Materials Project database (MP-ID: mp-1016300, 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_SrMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20308100
_cell_length_b   6.68244900
_cell_length_c   11.63386900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Cr
_chemical_formula_sum   'Sr2 Mg12 Cr2'
_cell_volume   404.50175395
_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
  Sr  Sr0  1  0.00000000  0.50000000  0.32906200  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.82906200  1.0
  Mg  Mg2  1  0.00000000  0.26154400  0.08167100  1.0
  Mg  Mg3  1  0.00000000  0.73845600  0.08167100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33792500  1.0
  Mg  Mg5  1  0.50000000  0.76547600  0.42515500  1.0
  Mg  Mg6  1  0.50000000  0.23452400  0.42515500  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16692800  1.0
  Mg  Mg8  1  0.00000000  0.76154400  0.58167100  1.0
  Mg  Mg9  1  0.00000000  0.23845600  0.58167100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83792500  1.0
  Mg  Mg11  1  0.50000000  0.26547600  0.92515500  1.0
  Mg  Mg12  1  0.50000000  0.73452400  0.92515500  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66692800  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.15243300  1.0
  Cr  Cr15  1  0.50000000  0.00000000  0.65243300  1.0

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