BaSrMg6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016278 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaSrMg6

MP-ID

mp-1016278

Elements

Sites

Density

2.4494

g/cm³

Volume

502.73

Å³

Cell a

5.3859

Cell b

7.2744

Cell c

12.8316

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
13.80	6.4158	36.0	(0,0,2)
13.99	6.3282	6.1	(0,1,1)
16.46	5.3859	34.6	(1,0,0)
21.54	4.1251	50.5	(1,0,2)
21.67	4.1015	5.3	(1,1,1)
24.14	3.6871	2.0	(0,1,3)
24.47	3.6372	13.8	(0,2,0)
27.81	3.2079	19.2	(0,0,4)
28.20	3.1641	40.8	(0,2,2)
29.36	3.0424	2.2	(1,1,3)
29.64	3.0142	17.1	(1,2,0)
32.49	2.7561	51.9	(1,0,4)
32.83	2.7281	100.0	(1,2,2)
33.27	2.6930	31.4	(2,0,0)
36.18	2.4831	7.3	(2,0,2)
36.25	2.4779	1.2	(2,1,1)
37.38	2.4059	15.2	(0,2,4)
41.09	2.1967	7.9	(1,2,4)
41.73	2.1643	6.7	(2,2,0)
42.26	2.1386	4.3	(0,0,6)
43.90	2.0625	10.9	(2,0,4)
44.16	2.0508	23.6	(2,2,2)
45.64	1.9876	5.7	(1,0,6)
49.44	1.8435	16.3	(0,2,6)

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Energy Properties

Formation Energy/atom

0.11942

eV/atom

Energy/atom

-1.55486

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-1.5549

eV/atom

Volume/atom

31.42

Å³

c/a Ratio

2.3824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1695

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016278

Reference Citation

The crystal structure and related material properties of BaSrMg6 were obtained from the Materials Project database (MP-ID: mp-1016278, 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_BaSrMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38589900
_cell_length_b   7.27436300
_cell_length_c   12.83155100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrMg6
_chemical_formula_sum   'Ba2 Sr2 Mg12'
_cell_volume   502.72713655
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.16810000  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.66810000  1.0
  Sr  Sr2  1  0.50000000  0.00000000  0.16814100  1.0
  Sr  Sr3  1  0.50000000  0.50000000  0.66814100  1.0
  Mg  Mg4  1  0.50000000  0.25231400  0.41982100  1.0
  Mg  Mg5  1  0.50000000  0.74768600  0.41982100  1.0
  Mg  Mg6  1  0.00000000  0.75565100  0.05819000  1.0
  Mg  Mg7  1  0.00000000  0.24434900  0.05819000  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.35321300  1.0
  Mg  Mg9  1  0.00000000  0.50000000  0.35452000  1.0
  Mg  Mg10  1  0.50000000  0.75231400  0.91982100  1.0
  Mg  Mg11  1  0.50000000  0.24768600  0.91982100  1.0
  Mg  Mg12  1  0.00000000  0.25565100  0.55819000  1.0
  Mg  Mg13  1  0.00000000  0.74434900  0.55819000  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.85321300  1.0
  Mg  Mg15  1  0.00000000  0.00000000  0.85452000  1.0

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