Sc5Fe3(Co4P3)4

高熵材料 HEA

MP-ID: mp-3293428 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc5Fe3(Co4P3)4

MP-ID

mp-3293428

Elements

Sites

Density

6.6445

g/cm³

Volume

426.58

Å³

Cell a

11.7461

Cell b

11.7461

Cell c

3.5701

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
8.69	10.1724	2.3	(1,0,-1,0)
15.09	5.8731	12.7	(2,-1,-1,0)
23.13	3.8448	3.1	(2,-3,1,0)
23.13	3.8448	6.2	(3,-1,-2,0)
26.46	3.3687	1.8	(1,0,-1,1)
30.44	2.9365	1.5	(2,-4,2,0)
30.44	2.9365	3.0	(4,-2,-2,0)
34.28	2.6162	5.1	(3,-1,-2,1)
36.55	2.4586	1.4	(3,0,-3,1)
38.58	2.3337	1.7	(5,-2,-3,0)
39.74	2.2679	100.0	(4,-2,-2,1)
40.64	2.2198	3.2	(4,-5,1,0)
40.64	2.2198	6.5	(5,-1,-4,0)
40.76	2.2136	7.4	(3,-4,1,1)
40.76	2.2136	14.9	(4,-1,-3,1)
44.53	2.0345	3.4	(5,-5,0,0)
44.53	2.0345	1.7	(5,0,-5,0)
46.38	1.9577	1.6	(3,-6,3,0)
46.38	1.9577	3.3	(6,-3,-3,0)
46.49	1.9534	1.0	(5,-2,-3,1)
48.28	1.8851	5.2	(4,-5,1,1)
48.28	1.8851	10.3	(5,-1,-4,1)
49.92	1.8270	1.9	(1,-6,5,0)
49.92	1.8270	5.8	(6,-5,-1,0)

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Energy Properties

Formation Energy/atom

-0.84307

eV/atom

Energy/atom

-12.50988

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5099

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

0.3039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5618

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.5796

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2628

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293428

Reference Citation

The crystal structure and related material properties of Sc5Fe3(Co4P3)4 were obtained from the Materials Project database (MP-ID: mp-3293428, 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_Sc5Fe3(Co4P3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.74610446
_cell_length_b   11.74610721
_cell_length_c   3.57012330
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Fe3(Co4P3)4
_chemical_formula_sum   'Sc5 Fe3 Co16 P12'
_cell_volume   426.58112937
_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
  Sc  Sc0  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc1  1  0.33333300  0.66666700  0.00000000  1.0
  Sc  Sc2  1  0.81331570  0.81331570  0.50000000  1.0
  Sc  Sc3  1  0.18668430  0.00000000  0.50000000  1.0
  Sc  Sc4  1  1.00000000  0.18668430  0.50000000  1.0
  Fe  Fe5  1  0.44834050  0.44834050  0.00000000  1.0
  Fe  Fe6  1  0.55165950  0.00000000  0.00000000  1.0
  Fe  Fe7  1  1.00000000  0.55165950  0.00000000  1.0
  Co  Co8  1  0.87253118  0.35579918  0.50000000  1.0
  Co  Co9  1  0.64420082  0.51673200  0.50000000  1.0
  Co  Co10  1  0.48326800  0.12746882  0.50000000  1.0
  Co  Co11  1  0.35579918  0.87253118  0.50000000  1.0
  Co  Co12  1  0.51673200  0.64420082  0.50000000  1.0
  Co  Co13  1  0.12746882  0.48326800  0.50000000  1.0
  Co  Co14  1  0.80211566  0.17774002  0.00000000  1.0
  Co  Co15  1  0.82225998  0.62437465  0.00000000  1.0
  Co  Co16  1  0.37562535  0.19788434  0.00000000  1.0
  Co  Co17  1  0.17774002  0.80211566  0.00000000  1.0
  Co  Co18  1  0.62437465  0.82225998  0.00000000  1.0
  Co  Co19  1  0.19788434  0.37562535  0.00000000  1.0
  Co  Co20  1  0.28255455  0.28255455  0.50000000  1.0
  Co  Co21  1  0.71744545  0.00000000  0.50000000  1.0
  Co  Co22  1  1.00000000  0.71744545  0.50000000  1.0
  Co  Co23  1  0.00000000  0.00000000  0.00000000  1.0
  P  P24  1  0.68444590  0.16773142  0.50000000  1.0
  P  P25  1  0.83226858  0.51671448  0.50000000  1.0
  P  P26  1  0.48328552  0.31555410  0.50000000  1.0
  P  P27  1  0.16773142  0.68444590  0.50000000  1.0
  P  P28  1  0.51671448  0.83226858  0.50000000  1.0
  P  P29  1  0.31555410  0.48328552  0.50000000  1.0
  P  P30  1  0.17847753  0.17847753  0.00000000  1.0
  P  P31  1  0.82152247  1.00000000  0.00000000  1.0
  P  P32  1  0.00000000  0.82152247  0.00000000  1.0
  P  P33  1  0.63752002  0.63752002  0.00000000  1.0
  P  P34  1  0.36247998  1.00000000  0.00000000  1.0
  P  P35  1  0.00000000  0.36247998  0.00000000  1.0

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