Sc5Co19(Si5P)2

高熵材料 HEA

MP-ID: mp-3293261 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc5Co19(Si5P)2

MP-ID

mp-3293261

Elements

Sites

Density

6.3805

g/cm³

Volume

439.12

Å³

Cell a

11.8784

Cell b

11.8784

Cell c

3.5988

α Angle

90.00

β Angle

90.00

γ Angle

120.14

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.92	5.9392	15.9	(2,-1,-1,0)
14.95	5.9266	8.3	(1,1,-2,0)
22.86	3.8897	4.3	(3,-2,-1,0)
22.88	3.8861	4.6	(3,-1,-2,0)
22.92	3.8803	5.1	(2,1,-3,0)
26.24	3.3964	1.2	(1,0,-1,1)
29.01	3.0778	1.5	(2,-1,-1,1)
29.03	3.0761	1.0	(1,1,-2,1)
30.09	2.9696	5.4	(4,-2,-2,0)
30.16	2.9633	2.5	(2,2,-4,0)
33.94	2.6416	3.2	(3,-2,-1,1)
33.95	2.6405	3.1	(3,-1,-2,1)
33.98	2.6386	2.8	(2,1,-3,1)
36.17	2.4834	1.0	(3,-3,0,1)
36.21	2.4807	1.8	(3,0,-3,1)
38.12	2.3606	1.6	(5,-3,-2,0)
38.14	2.3593	1.4	(5,-2,-3,0)
38.22	2.3551	1.2	(3,2,-5,0)
39.34	2.2905	100.0	(4,-2,-2,1)
39.39	2.2876	50.7	(2,2,-4,1)
40.15	2.2462	5.7	(5,-4,-1,0)
40.21	2.2428	6.1	(5,-1,-4,0)
40.25	2.2407	5.8	(4,1,-5,0)
40.33	2.2365	11.3	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

-0.62257

eV/atom

Energy/atom

-12.12770

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1277

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

0.3030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6191

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.528

Element Family

3d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3770

J/mol·K

Ω Parameter

0.3922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2014

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.957

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8136

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293261

Reference Citation

The crystal structure and related material properties of Sc5Co19(Si5P)2 were obtained from the Materials Project database (MP-ID: mp-3293261, 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_Sc5Co19(Si5P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87840193
_cell_length_b   11.87840195
_cell_length_c   3.59879295
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14049771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Co19(Si5P)2
_chemical_formula_sum   'Sc5 Co19 Si10 P2'
_cell_volume   439.12375611
_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  0.66663695  0.33272459  0.00000000  1.0
  Sc  Sc1  1  0.33272459  0.66663695  0.00000000  1.0
  Sc  Sc2  1  0.18323209  0.18323209  0.50000000  1.0
  Sc  Sc3  1  0.81681710  0.00028398  0.50000000  1.0
  Sc  Sc4  1  0.00028398  0.81681710  0.50000000  1.0
  Co  Co5  1  0.55586912  0.55586912  0.00000000  1.0
  Co  Co6  1  0.44467301  0.00093430  0.00000000  1.0
  Co  Co7  1  0.00093430  0.44467301  0.00000000  1.0
  Co  Co8  1  0.82458539  0.19729380  0.00000000  1.0
  Co  Co9  1  0.80243773  0.62352622  0.00000000  1.0
  Co  Co10  1  0.37276857  0.17559967  0.00000000  1.0
  Co  Co11  1  0.19729380  0.82458539  0.00000000  1.0
  Co  Co12  1  0.62352622  0.80243773  0.00000000  1.0
  Co  Co13  1  0.17559967  0.37276857  0.00000000  1.0
  Co  Co14  1  0.64671604  0.12445051  0.50000000  1.0
  Co  Co15  1  0.87650729  0.52167802  0.50000000  1.0
  Co  Co16  1  0.47724253  0.35305674  0.50000000  1.0
  Co  Co17  1  0.12445051  0.64671604  0.50000000  1.0
  Co  Co18  1  0.52167802  0.87650729  0.50000000  1.0
  Co  Co19  1  0.35305674  0.47724253  0.50000000  1.0
  Co  Co20  1  0.71810206  0.71810206  0.50000000  1.0
  Co  Co21  1  0.27816619  0.99998548  0.50000000  1.0
  Co  Co22  1  0.99998548  0.27816619  0.50000000  1.0
  Co  Co23  1  0.00503182  0.00503182  0.00000000  1.0
  Si  Si24  1  0.36488797  0.36488797  0.00000000  1.0
  Si  Si25  1  0.63513831  0.00012037  0.00000000  1.0
  Si  Si26  1  0.00012037  0.63513831  0.00000000  1.0
  Si  Si27  1  0.83851379  0.31988645  0.50000000  1.0
  Si  Si28  1  0.68054498  0.51769221  0.50000000  1.0
  Si  Si29  1  0.48193597  0.16203152  0.50000000  1.0
  Si  Si30  1  0.31988645  0.83851379  0.50000000  1.0
  Si  Si31  1  0.51769221  0.68054498  0.50000000  1.0
  Si  Si32  1  0.16203152  0.48193597  0.50000000  1.0
  Si  Si33  1  0.82135178  0.82135178  0.00000000  1.0
  P  P34  1  0.17964628  0.99993015  0.00000000  1.0
  P  P35  1  0.99993015  0.17964628  0.00000000  1.0

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