Mg6FeBi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022184 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeBi

MP-ID

mp-1022184

Elements

Sites

Density

4.0024

g/cm³

Volume

340.75

Å³

Cell a

4.9111

Cell b

6.3981

Cell c

10.8445

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
16.08	5.5105	48.3	(0,1,1)
16.35	5.4223	60.9	(0,0,2)
18.06	4.9111	47.6	(1,0,0)
24.28	3.6663	50.6	(1,1,1)
24.45	3.6400	46.1	(1,0,2)
27.89	3.1991	17.6	(0,2,0)
28.36	3.1473	15.2	(0,1,3)
32.50	2.7553	39.9	(0,2,2)
33.04	2.7111	19.6	(0,0,4)
33.43	2.6805	21.2	(1,2,0)
33.83	2.6498	20.1	(1,1,3)
36.60	2.4555	32.8	(2,0,0)
37.43	2.4029	100.0	(1,2,2)
37.91	2.3735	47.7	(1,0,4)
40.21	2.2429	11.2	(2,1,1)
40.32	2.2369	13.5	(2,0,2)
43.23	2.0926	6.6	(0,3,1)
43.77	2.0683	9.9	(0,2,4)
44.09	2.0541	6.3	(0,1,5)
46.63	1.9479	8.9	(2,2,0)
46.93	1.9360	8.4	(2,1,3)
47.21	1.9251	6.5	(1,3,1)
47.71	1.9061	17.1	(1,2,4)
48.01	1.8950	6.1	(1,1,5)

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Energy Properties

Formation Energy/atom

0.16162

eV/atom

Energy/atom

-2.60624

eV/atom

Energy above Hull

0.2175

eV/atom

Uncorrected Energy

-2.6062

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

2.2082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6555

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013660

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

1.4397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2705

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022184

Reference Citation

The crystal structure and related material properties of Mg6FeBi were obtained from the Materials Project database (MP-ID: mp-1022184, 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_Mg6FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91105200
_cell_length_b   6.39812300
_cell_length_c   10.84451300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeBi
_chemical_formula_sum   'Mg12 Fe2 Bi2'
_cell_volume   340.75102524
_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  0.50000000  0.24670000  0.58439700  1.0
  Mg  Mg1  1  0.50000000  0.75330000  0.58439700  1.0
  Mg  Mg2  1  0.00000000  0.27496400  0.41357800  1.0
  Mg  Mg3  1  0.00000000  0.72503600  0.41357800  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67662900  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.15942900  1.0
  Mg  Mg6  1  0.50000000  0.74670000  0.08439700  1.0
  Mg  Mg7  1  0.50000000  0.25330000  0.08439700  1.0
  Mg  Mg8  1  0.00000000  0.77496400  0.91357800  1.0
  Mg  Mg9  1  0.00000000  0.22503600  0.91357800  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17662900  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.65942900  1.0
  Fe  Fe12  1  0.50000000  0.00000000  0.83507000  1.0
  Fe  Fe13  1  0.50000000  0.50000000  0.33507000  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.33292500  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.83292500  1.0

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