Mg6NiBiO8

高熵材料 HEA

MP-ID: mp-1031681 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6NiBiO8

MP-ID

mp-1031681

Elements

Sites

Density

5.0107

g/cm³

Volume

179.45

Å³

Cell a

8.9192

Cell b

4.4855

Cell c

4.4855

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
9.92	8.9192	59.8	(1,0,0)
19.79	4.4855	93.0	(0,1,0)
19.91	4.4596	48.0	(2,0,0)
22.18	4.0073	53.8	(1,1,0)
28.13	3.1717	40.6	(0,1,1)
28.22	3.1625	81.3	(2,1,0)
29.90	2.9884	32.1	(1,1,1)
30.06	2.9731	13.3	(3,0,0)
34.71	2.5847	82.4	(2,1,1)
36.25	2.4781	20.4	(3,1,0)
40.21	2.2427	100.0	(0,2,0)
40.45	2.2298	46.0	(4,0,0)
41.52	2.1750	9.5	(1,2,0)
41.64	2.1691	8.0	(3,1,1)
45.20	2.0060	23.1	(0,2,1)
45.26	2.0036	23.9	(2,2,0)
45.42	1.9967	22.0	(4,1,0)
46.40	1.9571	17.3	(1,2,1)
49.85	1.8294	35.1	(2,2,1)
50.00	1.8241	18.8	(4,1,1)
51.01	1.7905	12.5	(3,2,0)
55.24	1.6629	12.7	(3,2,1)
55.43	1.6576	4.5	(5,1,0)
58.17	1.5859	31.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.28809

eV/atom

Energy/atom

-5.97788

eV/atom

Energy above Hull

0.3260

eV/atom

Uncorrected Energy

-5.4756

eV/atom

Volume/atom

11.22

Å³

c/a Ratio

0.5029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4145

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007880

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

1.2074

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0036

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.767

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgseb aaacgsic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031681

Reference Citation

The crystal structure and related material properties of Mg6NiBiO8 were obtained from the Materials Project database (MP-ID: mp-1031681, 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_Mg6NiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91924039
_cell_length_b   4.48548780
_cell_length_c   4.48548780
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiBiO8
_chemical_formula_sum   'Mg6 Ni1 Bi1 O8'
_cell_volume   179.45155612
_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  0.22909880  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.77090120  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.22909880  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.77090120  0.50000000  -0.00000000  1.0
  Ni  Ni6  1  -0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.23025404  -0.00000000  -0.00000000  1.0
  O  O9  1  0.76974596  0.00000000  0.00000000  1.0
  O  O10  1  0.24932697  0.50000000  0.50000000  1.0
  O  O11  1  0.75067303  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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