Mg6FeSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022132 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeSb

MP-ID

mp-1022132

Elements

Sites

Density

3.3573

g/cm³

Volume

319.95

Å³

Cell a

4.8488

Cell b

6.2672

Cell c

10.5286

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
16.46	5.3853	70.7	(0,1,1)
16.84	5.2643	19.5	(0,0,2)
18.30	4.8488	7.4	(1,0,0)
24.71	3.6034	25.9	(1,1,1)
24.97	3.5665	24.1	(1,0,2)
28.48	3.1336	11.5	(0,2,0)
29.16	3.0621	5.1	(0,1,3)
33.27	2.6927	30.9	(0,2,2)
34.06	2.6322	10.3	(0,0,4)
34.07	2.6318	3.3	(1,2,0)
34.65	2.5891	26.2	(1,1,3)
37.08	2.4244	37.8	(2,0,0)
38.23	2.3540	100.0	(1,2,2)
38.93	2.3133	52.8	(1,0,4)
40.82	2.2107	14.3	(2,1,1)
40.99	2.2021	4.1	(2,0,2)
44.20	2.0491	5.9	(0,3,1)
44.98	2.0155	2.4	(0,2,4)
45.44	1.9961	4.2	(0,1,5)
47.41	1.9175	5.5	(2,2,0)
47.86	1.9008	2.7	(2,1,3)
48.21	1.8875	3.8	(1,3,1)
48.94	1.8611	9.6	(1,2,4)
49.37	1.8458	6.1	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

0.08556

eV/atom

Energy/atom

-2.71217

eV/atom

Energy above Hull

0.2194

eV/atom

Uncorrected Energy

-2.6882

eV/atom

Volume/atom

20.00

Å³

c/a Ratio

2.1714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1409

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012940

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

0.6562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2783

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.615

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022132

Reference Citation

The crystal structure and related material properties of Mg6FeSb were obtained from the Materials Project database (MP-ID: mp-1022132, 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_Mg6FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84879600
_cell_length_b   6.26721100
_cell_length_c   10.52863000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeSb
_chemical_formula_sum   'Mg12 Fe2 Sb2'
_cell_volume   319.94851078
_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  0.74220700  0.58162600  1.0
  Mg  Mg1  1  0.00000000  0.25779300  0.58162600  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33606700  1.0
  Mg  Mg3  1  0.50000000  0.73629900  0.41183800  1.0
  Mg  Mg4  1  0.50000000  0.26370100  0.41183800  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16953000  1.0
  Mg  Mg6  1  0.00000000  0.24220700  0.08162600  1.0
  Mg  Mg7  1  0.00000000  0.75779300  0.08162600  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83606700  1.0
  Mg  Mg9  1  0.50000000  0.23629900  0.91183800  1.0
  Mg  Mg10  1  0.50000000  0.76370100  0.91183800  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66953000  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.83163800  1.0
  Fe  Fe13  1  0.00000000  0.50000000  0.33163800  1.0
  Sb  Sb14  1  0.50000000  0.00000000  0.67583800  1.0
  Sb  Sb15  1  0.50000000  0.50000000  0.17583800  1.0

Get direct link