Mg6NbFeO8

高熵材料 HEA

MP-ID: mp-1032213 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6NbFeO8

MP-ID

mp-1032213

Elements

Sites

Density

4.2515

g/cm³

Volume

165.05

Å³

Cell a

8.8178

Cell b

4.3264

Cell c

4.3264

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.03	8.8178	6.9	(1,0,0)
20.14	4.4089	19.8	(2,0,0)
20.53	4.3264	36.8	(0,1,0)
22.90	3.8841	7.3	(1,1,0)
28.91	3.0880	31.3	(2,1,0)
29.19	3.0592	15.3	(0,1,1)
30.41	2.9393	2.1	(3,0,0)
30.94	2.8902	5.1	(1,1,1)
35.72	2.5134	50.6	(2,1,1)
36.97	2.4313	1.7	(3,1,0)
40.94	2.2045	51.9	(4,0,0)
41.76	2.1632	100.0	(0,2,0)
46.22	1.9642	8.2	(4,1,0)
46.78	1.9420	8.1	(2,2,0)
46.96	1.9348	7.8	(0,2,1)
48.15	1.8899	2.0	(1,2,1)
51.07	1.7885	6.6	(4,1,1)
51.59	1.7717	11.7	(2,2,1)
52.53	1.7422	1.8	(3,2,0)
56.98	1.6161	1.1	(3,2,1)
59.91	1.5440	58.8	(4,2,0)
60.53	1.5296	29.1	(0,2,2)
60.61	1.5279	2.3	(5,1,1)
64.03	1.4542	5.9	(4,2,1)

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Energy Properties

Formation Energy/atom

-2.50764

eV/atom

Energy/atom

-6.75376

eV/atom

Energy above Hull

0.3304

eV/atom

Uncorrected Energy

-6.2693

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

0.4906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

25.8906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0227

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgsyn aaacgtbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032213

Reference Citation

The crystal structure and related material properties of Mg6NbFeO8 were obtained from the Materials Project database (MP-ID: mp-1032213, 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_Mg6NbFeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81781121
_cell_length_b   4.32639038
_cell_length_c   4.32639038
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbFeO8
_chemical_formula_sum   'Mg6 Nb1 Fe1 O8'
_cell_volume   165.04873680
_cell_formula_units_Z   1
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  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.23746772  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.76253228  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.23746772  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.76253228  0.50000000  0.00000000  1.0
  Nb  Nb6  1  0.50000000  0.00000000  -0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.25473208  0.00000000  0.00000000  1.0
  O  O9  1  0.74526792  0.00000000  -0.00000000  1.0
  O  O10  1  0.25100567  0.50000000  0.50000000  1.0
  O  O11  1  0.74899433  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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