Mg14NiSnO16

高熵材料 HEA

MP-ID: mp-1034997 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14NiSnO16

MP-ID

mp-1034997

Elements

Sites

Density

3.9394

g/cm³

Volume

326.11

Å³

Cell a

8.6635

Cell b

8.6654

Cell c

4.3440

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
10.21	8.6654	6.9	(0,1,0)
10.21	8.6635	66.1	(1,0,0)
14.46	6.1267	7.3	(1,1,0)
20.44	4.3440	17.5	(0,0,1)
20.50	4.3327	17.9	(0,2,0)
20.50	4.3318	17.8	(2,0,0)
22.90	3.8834	4.0	(0,1,1)
22.90	3.8832	24.5	(1,0,1)
22.95	3.8751	24.5	(1,2,0)
22.95	3.8746	3.9	(2,1,0)
25.13	3.5436	8.0	(1,1,1)
29.11	3.0677	15.0	(0,2,1)
29.11	3.0673	15.2	(2,0,1)
29.15	3.0633	15.4	(2,2,0)
30.92	2.8917	25.6	(1,2,1)
30.93	2.8915	5.6	(2,1,1)
30.96	2.8885	3.2	(0,3,0)
30.97	2.8878	9.7	(3,0,0)
32.68	2.7402	2.8	(1,3,0)
32.69	2.7397	2.7	(3,1,0)
35.87	2.5035	75.5	(2,2,1)
37.39	2.4053	1.8	(0,3,1)
37.39	2.4049	9.8	(3,0,1)
37.42	2.4032	2.0	(2,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.72623

eV/atom

Energy/atom

-6.21947

eV/atom

Energy above Hull

0.1350

eV/atom

Uncorrected Energy

-5.7966

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

0.5014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3239

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004060

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

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

1.8892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0363

smaller = more stable mixing

VEC

3.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxbp aaacgxgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034997

Reference Citation

The crystal structure and related material properties of Mg14NiSnO16 were obtained from the Materials Project database (MP-ID: mp-1034997, 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_Mg14NiSnO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66351600
_cell_length_b   8.66534562
_cell_length_c   4.34399073
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiSnO16
_chemical_formula_sum   'Mg14 Ni1 Sn1 O16'
_cell_volume   326.11363776
_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  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.23604776  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.76395224  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24738631  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75261369  0.50000000  1.0
  Mg  Mg6  1  0.24851469  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.25995357  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75148531  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.74004643  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25359692  0.24259706  0.00000000  1.0
  Mg  Mg11  1  0.25359692  0.75740294  0.00000000  1.0
  Mg  Mg12  1  0.74640308  0.24259706  0.00000000  1.0
  Mg  Mg13  1  0.74640308  0.75740294  0.00000000  1.0
  Ni  Ni14  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn15  1  0.00000000  0.50000000  0.00000000  1.0
  O  O16  1  0.25878950  0.00000000  0.00000000  1.0
  O  O17  1  0.26755937  0.50000000  0.00000000  1.0
  O  O18  1  0.74121050  0.00000000  0.00000000  1.0
  O  O19  1  0.73244063  0.50000000  0.00000000  1.0
  O  O20  1  0.24883746  0.25038890  0.50000000  1.0
  O  O21  1  0.24883746  0.74961110  0.50000000  1.0
  O  O22  1  0.75116254  0.25038890  0.50000000  1.0
  O  O23  1  0.75116254  0.74961110  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.23715818  0.00000000  1.0
  O  O29  1  0.00000000  0.76284182  0.00000000  1.0
  O  O30  1  0.50000000  0.24829298  0.00000000  1.0
  O  O31  1  0.50000000  0.75170702  0.00000000  1.0

Get direct link