Na5Fe2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-774659 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Na5Fe2P2(CO7)2

MP-ID

mp-774659

Elements

Sites

Density

2.8504

g/cm³

Volume

625.20

Å³

Cell a

6.5954

Cell b

5.2590

Cell c

18.0259

α Angle

89.49

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
9.81	9.0126	91.4	(0,0,2)
14.30	6.1938	5.4	(1,0,1)
16.66	5.3224	31.4	(1,0,2)
16.86	5.2588	2.2	(0,1,0)
19.47	4.5598	42.6	(0,1,2)
19.62	4.5246	39.3	(0,1,-2)
19.99	4.4416	2.4	(1,0,3)
21.61	4.1118	8.2	(1,1,0)
22.14	4.0148	3.4	(1,1,1)
22.21	4.0027	3.5	(1,1,-1)
23.85	3.7310	13.1	(1,1,-2)
23.92	3.7207	2.4	(1,0,4)
25.92	3.4370	31.6	(0,1,4)
26.16	3.4069	13.1	(0,1,-4)
26.18	3.4043	2.1	(1,1,3)
26.35	3.3823	2.0	(1,1,-3)
27.04	3.2977	100.0	(2,0,0)
28.83	3.0969	2.6	(2,0,2)
29.51	3.0269	22.1	(1,1,-4)
29.74	3.0042	11.6	(0,0,6)
32.04	2.7938	1.3	(2,1,0)
32.76	2.7339	2.1	(1,0,6)
33.54	2.6721	36.9	(2,1,2)
33.63	2.6650	29.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.24890

eV/atom

Energy/atom

-7.13742

eV/atom

Energy above Hull

0.0161

eV/atom

Uncorrected Energy

-6.5722

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

2.7331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

0.4462

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0063

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.562

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabvldg aaadrqgg aaaecajv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774659

Reference Citation

The crystal structure and related material properties of Na5Fe2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-774659, 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_Na5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59535300
_cell_length_b   5.25901100
_cell_length_c   18.02590590
_cell_angle_alpha   89.48971297
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Fe2P2(CO7)2
_chemical_formula_sum   'Na10 Fe4 P4 C4 O28'
_cell_volume   625.20436226
_cell_formula_units_Z   2
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
  Na  Na0  1  0.51698700  0.76808300  0.04366700  1.0
  Na  Na1  1  0.26792200  0.24529200  0.13326500  1.0
  Na  Na2  1  0.74407900  0.74858000  0.37039800  1.0
  Na  Na3  1  0.25184300  0.74760400  0.36935300  1.0
  Na  Na4  1  0.01229000  0.24259300  0.46272400  1.0
  Na  Na5  1  0.48301300  0.76808300  0.54366700  1.0
  Na  Na6  1  0.73207800  0.24529200  0.63326500  1.0
  Na  Na7  1  0.74815700  0.74760400  0.86935300  1.0
  Na  Na8  1  0.25592100  0.74858000  0.87039800  1.0
  Na  Na9  1  0.98771000  0.24259300  0.96272400  1.0
  Fe  Fe10  1  0.98672600  0.78551200  0.17269600  1.0
  Fe  Fe11  1  0.49763800  0.22226900  0.32336300  1.0
  Fe  Fe12  1  0.01327400  0.78551200  0.67269600  1.0
  Fe  Fe13  1  0.50236200  0.22226900  0.82336300  1.0
  P  P14  1  0.49572100  0.70044200  0.20852300  1.0
  P  P15  1  0.99838800  0.28717700  0.28904300  1.0
  P  P16  1  0.50427900  0.70044200  0.70852300  1.0
  P  P17  1  0.00161200  0.28717700  0.78904300  1.0
  C  C18  1  0.00716100  0.73224000  0.03227000  1.0
  C  C19  1  0.50407500  0.27393600  0.46924300  1.0
  C  C20  1  0.99283900  0.73224000  0.53227000  1.0
  C  C21  1  0.49592500  0.27393600  0.96924300  1.0
  O  O22  1  0.48414300  0.29453100  0.03946900  1.0
  O  O23  1  0.00518700  0.95512100  0.06368000  1.0
  O  O24  1  0.00839300  0.53646400  0.07670200  1.0
  O  O25  1  0.30889200  0.78438100  0.15977500  1.0
  O  O26  1  0.68834500  0.76939000  0.16133000  1.0
  O  O27  1  0.00636200  0.12787900  0.21739500  1.0
  O  O28  1  0.48393200  0.41203500  0.22218500  1.0
  O  O29  1  0.99890700  0.57807400  0.26727600  1.0
  O  O30  1  0.49912100  0.84250800  0.28309000  1.0
  O  O31  1  0.81105200  0.22791600  0.33784600  1.0
  O  O32  1  0.18263000  0.23241000  0.34031400  1.0
  O  O33  1  0.49670000  0.47643300  0.42608100  1.0
  O  O34  1  0.49742200  0.04967800  0.43753500  1.0
  O  O35  1  0.99661600  0.70986800  0.46103400  1.0
  O  O36  1  0.51585700  0.29453100  0.53946900  1.0
  O  O37  1  0.99481300  0.95512100  0.56368000  1.0
  O  O38  1  0.99160700  0.53646400  0.57670200  1.0
  O  O39  1  0.31165500  0.76939000  0.66133000  1.0
  O  O40  1  0.69110800  0.78438100  0.65977500  1.0
  O  O41  1  0.99363800  0.12787900  0.71739500  1.0
  O  O42  1  0.51606800  0.41203500  0.72218500  1.0
  O  O43  1  0.00109300  0.57807400  0.76727600  1.0
  O  O44  1  0.50087900  0.84250800  0.78309000  1.0
  O  O45  1  0.81737000  0.23241000  0.84031400  1.0
  O  O46  1  0.18894800  0.22791600  0.83784600  1.0
  O  O47  1  0.50330000  0.47643300  0.92608100  1.0
  O  O48  1  0.50257800  0.04967800  0.93753500  1.0
  O  O49  1  0.00338400  0.70986800  0.96103400  1.0

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