SrMg6Mo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016266 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Mo

MP-ID

mp-1016266

Elements

Sites

Density

2.8441

g/cm³

Volume

384.63

Å³

Cell a

5.1551

Cell b

6.5739

Cell c

11.3496

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
15.58	5.6886	60.8	(0,1,1)
15.62	5.6748	7.1	(0,0,2)
23.29	3.8199	18.0	(1,1,1)
23.31	3.8158	27.6	(1,0,2)
27.13	3.2870	11.4	(0,2,0)
31.45	2.8443	21.4	(0,2,2)
31.53	2.8374	13.9	(0,0,4)
32.36	2.7667	26.7	(1,1,3)
34.81	2.5776	36.5	(2,0,0)
36.07	2.4904	100.0	(1,2,2)
36.13	2.4858	44.6	(1,0,4)
38.34	2.3478	13.0	(2,1,1)
38.36	2.3468	1.5	(2,0,2)
41.99	2.1516	4.7	(0,3,1)
42.07	2.1479	3.4	(0,2,4)
42.11	2.1456	6.5	(0,1,5)
44.68	2.0283	5.8	(2,2,0)
45.69	1.9856	3.2	(1,3,1)
45.76	1.9827	6.8	(1,2,4)
45.81	1.9809	1.6	(1,1,5)
47.61	1.9100	13.0	(2,2,2)
47.67	1.9079	8.4	(2,0,4)
48.10	1.8916	2.6	(0,0,6)
51.34	1.7796	8.9	(1,3,3)

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Energy Properties

Formation Energy/atom

0.36517

eV/atom

Energy/atom

-2.42495

eV/atom

Energy above Hull

0.3942

eV/atom

Uncorrected Energy

-2.4250

eV/atom

Volume/atom

24.04

Å³

c/a Ratio

2.2016

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008620

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

3.8899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3206

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016266

Reference Citation

The crystal structure and related material properties of SrMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016266, 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_SrMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15511600
_cell_length_b   6.57394300
_cell_length_c   11.34962800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Mo
_chemical_formula_sum   'Sr2 Mg12 Mo2'
_cell_volume   384.63252285
_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  0.67114400  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.17114400  1.0
  Mg  Mg2  1  0.00000000  0.26793400  0.91480800  1.0
  Mg  Mg3  1  0.00000000  0.73206600  0.91480800  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.16480000  1.0
  Mg  Mg5  1  0.50000000  0.26574400  0.07619900  1.0
  Mg  Mg6  1  0.50000000  0.73425600  0.07619900  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.33490900  1.0
  Mg  Mg8  1  0.00000000  0.76793400  0.41480800  1.0
  Mg  Mg9  1  0.00000000  0.23206600  0.41480800  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.66480000  1.0
  Mg  Mg11  1  0.50000000  0.76574400  0.57619900  1.0
  Mg  Mg12  1  0.50000000  0.23425600  0.57619900  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.83490900  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.84713300  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.34713300  1.0

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