MgNiSbP2O9

高熵材料 HEA

MP-ID: mp-1043176 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MgNiSbP2O9

MP-ID

mp-1043176

Elements

Sites

Density

3.9446

g/cm³

Volume

691.56

Å³

Cell a

6.4908

Cell b

7.3141

Cell c

14.5670

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
12.15	7.2835	17.6	(0,0,2)
13.55	6.5364	1.6	(0,1,1)
17.18	5.1610	92.8	(0,1,2)
18.27	4.8548	56.7	(1,1,0)
18.31	4.8458	32.2	(1,0,2)
19.27	4.6057	27.8	(1,1,1)
21.97	4.0454	24.3	(0,1,3)
22.00	4.0397	7.8	(1,1,2)
24.34	3.6570	11.4	(0,2,0)
24.44	3.6418	7.6	(0,0,4)
25.11	3.5470	100.0	(0,2,1)
25.95	3.4332	2.3	(1,1,3)
27.29	3.2682	7.4	(0,2,2)
27.36	3.2600	14.5	(0,1,4)
27.48	3.2454	45.2	(2,0,0)
28.68	3.1126	9.4	(1,2,1)
30.15	2.9644	8.6	(2,0,2)
30.60	2.9212	34.3	(0,2,3)
30.69	2.9132	25.2	(1,1,4)
30.76	2.9068	70.3	(2,1,1)
32.59	2.7474	39.7	(2,1,2)
33.10	2.7066	44.6	(0,1,5)
33.64	2.6639	2.0	(1,2,3)
34.77	2.5805	11.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-2.32169

eV/atom

Energy/atom

-7.10042

eV/atom

Energy above Hull

0.1324

eV/atom

Uncorrected Energy

-6.4773

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

2.2442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.7036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3743

J/mol·K

Ω Parameter

0.5064

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7494

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.192

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7006

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedkep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043176

Reference Citation

The crystal structure and related material properties of MgNiSbP2O9 were obtained from the Materials Project database (MP-ID: mp-1043176, 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_MgNiSbP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49083200
_cell_length_b   7.31408200
_cell_length_c   14.56698300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiSbP2O9
_chemical_formula_sum   'Mg4 Ni4 Sb4 P8 O36'
_cell_volume   691.55990662
_cell_formula_units_Z   4
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  0.25000000  0.44478000  0.30360200  1.0
  Mg  Mg1  1  0.25000000  0.05522000  0.80360200  1.0
  Mg  Mg2  1  0.75000000  0.55522000  0.69639800  1.0
  Mg  Mg3  1  0.75000000  0.94478000  0.19639800  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb8  1  0.25000000  0.86635900  0.38142600  1.0
  Sb  Sb9  1  0.75000000  0.13364100  0.61857400  1.0
  Sb  Sb10  1  0.75000000  0.36635900  0.11857400  1.0
  Sb  Sb11  1  0.25000000  0.63364100  0.88142600  1.0
  P  P12  1  0.75000000  0.86432200  0.41879300  1.0
  P  P13  1  0.25000000  0.13567800  0.58120700  1.0
  P  P14  1  0.25000000  0.36432200  0.08120700  1.0
  P  P15  1  0.75000000  0.63567800  0.91879300  1.0
  P  P16  1  0.25000000  0.88104100  0.18769300  1.0
  P  P17  1  0.75000000  0.11895900  0.81230700  1.0
  P  P18  1  0.75000000  0.38104100  0.31230700  1.0
  P  P19  1  0.25000000  0.61895900  0.68769300  1.0
  O  O20  1  0.54641100  0.11920700  0.86881300  1.0
  O  O21  1  0.04641100  0.88079300  0.13118700  1.0
  O  O22  1  0.45358900  0.61920700  0.63118700  1.0
  O  O23  1  0.95358900  0.38079300  0.36881300  1.0
  O  O24  1  0.45358900  0.88079300  0.13118700  1.0
  O  O25  1  0.95358900  0.11920700  0.86881300  1.0
  O  O26  1  0.54641100  0.38079300  0.36881300  1.0
  O  O27  1  0.04641100  0.61920700  0.63118700  1.0
  O  O28  1  0.75000000  0.81451000  0.97490000  1.0
  O  O29  1  0.25000000  0.18549000  0.02510000  1.0
  O  O30  1  0.25000000  0.31451000  0.52510000  1.0
  O  O31  1  0.75000000  0.68549000  0.47490000  1.0
  O  O32  1  0.25000000  0.61281200  0.43086000  1.0
  O  O33  1  0.75000000  0.38718800  0.56914000  1.0
  O  O34  1  0.75000000  0.11281200  0.06914000  1.0
  O  O35  1  0.25000000  0.88718800  0.93086000  1.0
  O  O36  1  0.25000000  0.70834800  0.25375500  1.0
  O  O37  1  0.75000000  0.29165200  0.74624500  1.0
  O  O38  1  0.75000000  0.20834800  0.24624500  1.0
  O  O39  1  0.25000000  0.79165200  0.75375500  1.0
  O  O40  1  0.93199500  0.62997500  0.84832900  1.0
  O  O41  1  0.43199500  0.37002500  0.15167100  1.0
  O  O42  1  0.06800500  0.12997500  0.65167100  1.0
  O  O43  1  0.56800500  0.87002500  0.34832900  1.0
  O  O44  1  0.06800500  0.37002500  0.15167100  1.0
  O  O45  1  0.56800500  0.62997500  0.84832900  1.0
  O  O46  1  0.93199500  0.87002500  0.34832900  1.0
  O  O47  1  0.43199500  0.12997500  0.65167100  1.0
  O  O48  1  0.25000000  0.45713200  0.75755000  1.0
  O  O49  1  0.75000000  0.54286800  0.24245000  1.0
  O  O50  1  0.75000000  0.95713200  0.74245000  1.0
  O  O51  1  0.25000000  0.04286800  0.25755000  1.0
  O  O52  1  0.25000000  0.53754700  0.02308600  1.0
  O  O53  1  0.75000000  0.46245300  0.97691400  1.0
  O  O54  1  0.75000000  0.03754700  0.47691400  1.0
  O  O55  1  0.25000000  0.96245300  0.52308600  1.0

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