Mg3(Ni10B3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10117 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg3(Ni10B3)2

MP-ID

mp-10117

Elements

Sites

Density

7.4057

g/cm³

Volume

294.10

Å³

Cell a

7.4646

Cell b

7.4646

Cell c

7.4646

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.80	5.2782	1.2	(1,1,0)
23.84	3.7323	10.0	(2,1,1)
29.31	3.0474	4.9	(2,2,2)
33.97	2.6391	12.4	(2,2,0)
37.12	2.4218	1.9	(3,2,2)
38.12	2.3605	22.4	(3,2,1)
41.93	2.1548	14.3	(3,3,2)
44.60	2.0316	100.0	(3,3,3)
48.80	1.8661	13.6	(4,2,2)
51.19	1.7844	36.4	(4,3,2)
51.97	1.7594	15.3	(4,3,3)
57.22	1.6099	1.4	(4,4,3)
57.95	1.5915	6.1	(4,4,2)
60.79	1.5237	1.1	(4,4,4)
63.55	1.4639	3.1	(5,3,2)
66.25	1.4107	1.0	(5,4,3)
71.50	1.3196	2.6	(4,4,0)
74.06	1.2802	6.4	(4,-1,-1)
76.58	1.2441	18.3	(6,3,3)
78.46	1.2190	11.0	(6,4,3)
81.56	1.1803	8.2	(6,4,2)
83.41	1.1587	9.1	(6,5,4)
84.03	1.1518	1.1	(6,5,3)
88.32	1.1066	2.7	(6,5,2)

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Energy Properties

Formation Energy/atom

-0.30729

eV/atom

Energy/atom

-5.84420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8442

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.690

Element Family

3d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

0.3282

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1987

smaller = more stable mixing

VEC

7.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacasem aaadyxoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10117

Reference Citation

The crystal structure and related material properties of Mg3(Ni10B3)2 were obtained from the Materials Project database (MP-ID: mp-10117, 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_Mg3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46456284
_cell_length_b   7.46456284
_cell_length_c   7.46456284
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(Ni10B3)2
_chemical_formula_sum   'Mg3 Ni20 B6'
_cell_volume   294.10210769
_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  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.38541600  0.38541600  0.84375100  1.0
  Ni  Ni4  1  0.61458400  0.61458400  0.61458400  1.0
  Ni  Ni5  1  0.00000000  0.34033700  0.00000000  1.0
  Ni  Ni6  1  0.34033700  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.34033700  0.65966300  1.0
  Ni  Ni8  1  0.84375100  0.38541600  0.38541600  1.0
  Ni  Ni9  1  0.34033700  0.00000000  0.65966300  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.34033700  1.0
  Ni  Ni11  1  0.65966300  0.34033700  0.00000000  1.0
  Ni  Ni12  1  0.00000000  0.65966300  0.34033700  1.0
  Ni  Ni13  1  0.00000000  0.00000000  0.65966300  1.0
  Ni  Ni14  1  0.34033700  0.65966300  0.00000000  1.0
  Ni  Ni15  1  0.65966300  0.00000000  0.00000000  1.0
  Ni  Ni16  1  0.00000000  0.65966300  0.00000000  1.0
  Ni  Ni17  1  0.38541600  0.84375100  0.38541600  1.0
  Ni  Ni18  1  0.61458400  0.61458400  0.15624900  1.0
  Ni  Ni19  1  0.61458400  0.15624900  0.61458400  1.0
  Ni  Ni20  1  0.15624900  0.61458400  0.61458400  1.0
  Ni  Ni21  1  0.38541600  0.38541600  0.38541600  1.0
  Ni  Ni22  1  0.65966300  0.00000000  0.34033700  1.0
  B  B23  1  0.72903600  0.27096400  0.72903600  1.0
  B  B24  1  0.27096400  0.72903600  0.27096400  1.0
  B  B25  1  0.27096400  0.72903600  0.72903600  1.0
  B  B26  1  0.27096400  0.27096400  0.72903600  1.0
  B  B27  1  0.72903600  0.72903600  0.27096400  1.0
  B  B28  1  0.72903600  0.27096400  0.27096400  1.0

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