MgCoNiP2O9

高熵材料 HEA

MP-ID: mp-1043158 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgCoNiP2O9

MP-ID

mp-1043158

Elements

Sites

Density

3.6056

g/cm³

Volume

640.85

Å³

Cell a

6.2327

Cell b

7.2294

Cell c

14.2258

α Angle

88.79

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
12.45	7.1113	43.5	(0,0,2)
13.62	6.4994	27.9	(0,1,1)
13.86	6.3890	16.6	(0,1,-1)
17.31	5.1237	54.9	(0,1,2)
17.68	5.0162	64.7	(0,1,-2)
18.80	4.7201	27.2	(1,1,0)
18.93	4.6872	5.9	(1,0,2)
19.74	4.4985	17.8	(1,1,1)
19.90	4.4614	19.4	(1,1,-1)
22.21	4.0033	20.4	(0,1,3)
22.46	3.9580	8.8	(1,1,2)
22.65	3.9262	23.7	(0,1,-3)
22.76	3.9078	10.2	(1,1,-2)
24.63	3.6139	18.6	(0,2,0)
25.04	3.5556	5.8	(0,0,4)
25.30	3.5205	99.4	(0,2,1)
25.56	3.4850	100.0	(0,2,-1)
27.45	3.2497	16.5	(0,2,2)
27.73	3.2176	25.0	(0,1,4)
27.93	3.1945	16.0	(0,2,-2)
28.20	3.1640	24.3	(0,1,-4)
28.65	3.1163	53.6	(2,0,0)
30.79	2.9039	16.6	(0,2,3)
31.04	2.8815	2.1	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.18314

eV/atom

Energy/atom

-7.17647

eV/atom

Energy above Hull

0.0995

eV/atom

Uncorrected Energy

-6.4363

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

2.2825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.5534

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016470

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

0.8320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7644

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7006

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegexe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043158

Reference Citation

The crystal structure and related material properties of MgCoNiP2O9 were obtained from the Materials Project database (MP-ID: mp-1043158, 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_MgCoNiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23268300
_cell_length_b   7.22943100
_cell_length_c   14.22576804
_cell_angle_alpha   88.78507444
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoNiP2O9
_chemical_formula_sum   'Mg4 Co4 Ni4 P8 O36'
_cell_volume   640.85125007
_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  0.75000000  0.89095600  0.27694700  1.0
  Mg  Mg1  1  0.75000000  0.64479500  0.77041000  1.0
  Mg  Mg2  1  0.25000000  0.10904400  0.72305300  1.0
  Mg  Mg3  1  0.25000000  0.35520500  0.22959000  1.0
  Co  Co4  1  0.75000000  0.35068000  0.38014500  1.0
  Co  Co5  1  0.25000000  0.64932000  0.61985500  1.0
  Co  Co6  1  0.25000000  0.85297300  0.12266100  1.0
  Co  Co7  1  0.75000000  0.14702700  0.87733900  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni10  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni11  1  0.50000000  0.00000000  0.50000000  1.0
  P  P12  1  0.25000000  0.35929800  0.43400800  1.0
  P  P13  1  0.75000000  0.64070200  0.56599200  1.0
  P  P14  1  0.75000000  0.86383200  0.07105200  1.0
  P  P15  1  0.25000000  0.13616800  0.92894800  1.0
  P  P16  1  0.75000000  0.38313200  0.19794600  1.0
  P  P17  1  0.25000000  0.61686800  0.80205400  1.0
  P  P18  1  0.25000000  0.89340300  0.30489900  1.0
  P  P19  1  0.75000000  0.10659700  0.69510100  1.0
  O  O20  1  0.46242400  0.60387900  0.85844800  1.0
  O  O21  1  0.96242400  0.39612100  0.14155200  1.0
  O  O22  1  0.53742800  0.10461800  0.63807200  1.0
  O  O23  1  0.03742800  0.89538200  0.36192800  1.0
  O  O24  1  0.53757600  0.39612100  0.14155200  1.0
  O  O25  1  0.03757600  0.60387900  0.85844800  1.0
  O  O26  1  0.46257200  0.89538200  0.36192800  1.0
  O  O27  1  0.96257200  0.10461800  0.63807200  1.0
  O  O28  1  0.25000000  0.32310900  0.97914800  1.0
  O  O29  1  0.75000000  0.67689100  0.02085200  1.0
  O  O30  1  0.75000000  0.83435900  0.51820100  1.0
  O  O31  1  0.25000000  0.16564100  0.48179900  1.0
  O  O32  1  0.75000000  0.14900600  0.44718600  1.0
  O  O33  1  0.25000000  0.85099400  0.55281400  1.0
  O  O34  1  0.25000000  0.64328100  0.04747100  1.0
  O  O35  1  0.75000000  0.35671900  0.95252900  1.0
  O  O36  1  0.75000000  0.19980500  0.25853700  1.0
  O  O37  1  0.25000000  0.80019500  0.74146300  1.0
  O  O38  1  0.25000000  0.71424400  0.24416200  1.0
  O  O39  1  0.75000000  0.28575600  0.75583800  1.0
  O  O40  1  0.06056100  0.12777700  0.85735700  1.0
  O  O41  1  0.56056100  0.87222300  0.14264300  1.0
  O  O42  1  0.93800100  0.62829500  0.63804500  1.0
  O  O43  1  0.43800100  0.37170500  0.36195500  1.0
  O  O44  1  0.93943900  0.87222300  0.14264300  1.0
  O  O45  1  0.43943900  0.12777700  0.85735700  1.0
  O  O46  1  0.06199900  0.37170500  0.36195500  1.0
  O  O47  1  0.56199900  0.62829500  0.63804500  1.0
  O  O48  1  0.75000000  0.93965000  0.76809900  1.0
  O  O49  1  0.25000000  0.06035000  0.23190100  1.0
  O  O50  1  0.25000000  0.46258000  0.72441400  1.0
  O  O51  1  0.75000000  0.53742000  0.27558600  1.0
  O  O52  1  0.75000000  0.02387000  0.00134700  1.0
  O  O53  1  0.25000000  0.97613000  0.99865300  1.0
  O  O54  1  0.25000000  0.50359400  0.50782200  1.0
  O  O55  1  0.75000000  0.49640600  0.49217800  1.0

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