Sc5Co19SiP11

High-Entropy Materials HEA

MP-ID: mp-3292096 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc5Co19SiP11

MP-ID

mp-3292096

Elements

Sites

Density

6.6662

g/cm³

Volume

426.78

Å³

Cell a

11.7276

Cell b

11.7265

Cell c

3.5833

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
8.71	10.1567	2.1	(1,0,-1,0)
8.71	10.1557	2.2	(1,-1,0,0)
15.11	5.8638	13.6	(2,-1,-1,0)
15.11	5.8632	7.1	(1,-2,1,0)
23.17	3.8388	5.0	(3,-1,-2,0)
23.17	3.8387	3.9	(3,-2,-1,0)
23.17	3.8384	4.2	(2,-3,1,0)
26.38	3.3792	1.8	(1,-1,0,1)
30.49	2.9319	4.7	(4,-2,-2,0)
30.49	2.9316	2.3	(2,-4,2,0)
34.23	2.6195	2.3	(3,-1,-2,1)
34.23	2.6194	2.8	(3,-2,-1,1)
34.23	2.6193	2.6	(2,-3,1,1)
36.51	2.4608	2.1	(3,-3,0,1)
38.64	2.3301	1.5	(5,-2,-3,0)
38.65	2.3298	1.1	(3,-5,2,0)
39.72	2.2691	100.0	(4,-2,-2,1)
39.72	2.2690	49.1	(2,-4,2,1)
40.71	2.2164	4.9	(5,-1,-4,0)
40.71	2.2162	4.3	(5,-4,-1,0)
40.71	2.2161	4.9	(4,-5,1,0)
40.74	2.2146	11.6	(4,-1,-3,1)
40.75	2.2145	11.0	(4,-3,-1,1)
40.75	2.2144	12.5	(3,-4,1,1)

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Energy Properties

Formation Energy/atom

-0.83282

eV/atom

Energy/atom

-12.39503

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3950

eV/atom

Volume/atom

11.86

Å³

c/a Ratio

0.3056

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.2795

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.528

Element Family

3d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0733

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9233

J/mol·K

Ω Parameter

0.5802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2577

smaller = more stable mixing

VEC

6.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.437

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7742

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292096

Reference Citation

The crystal structure and related material properties of Sc5Co19SiP11 were obtained from the Materials Project database (MP-ID: mp-3292096, 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_Sc5Co19SiP11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.72756705
_cell_length_b   11.72644857
_cell_length_c   3.58332466
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99684507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Co19SiP11
_chemical_formula_sum   'Sc5 Co19 Si1 P11'
_cell_volume   426.78094729
_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  0.33177987  0.66608062  0.50000000  1.0
  Sc  Sc1  1  0.66822013  0.33429976  0.50000000  1.0
  Sc  Sc2  1  1.00000000  0.18291266  0.00000000  1.0
  Sc  Sc3  1  0.81322134  0.81394021  0.00000000  1.0
  Sc  Sc4  1  0.18677866  0.00071887  0.00000000  1.0
  Co  Co5  1  0.62299446  0.82109627  0.50000000  1.0
  Co  Co6  1  0.17758226  0.80305061  0.50000000  1.0
  Co  Co7  1  0.20328417  0.37705983  0.50000000  1.0
  Co  Co8  1  0.37700554  0.19810181  0.50000000  1.0
  Co  Co9  1  0.82241774  0.62546835  0.50000000  1.0
  Co  Co10  1  0.79671583  0.17377566  0.50000000  1.0
  Co  Co11  1  1.00000000  0.55671227  0.50000000  1.0
  Co  Co12  1  0.45014934  0.44692820  0.50000000  1.0
  Co  Co13  1  0.54985066  0.99677686  0.50000000  1.0
  Co  Co14  1  0.51692282  0.64265191  0.00000000  1.0
  Co  Co15  1  0.35581554  0.87271289  0.00000000  1.0
  Co  Co16  1  0.12855793  0.48535586  0.00000000  1.0
  Co  Co17  1  0.48307718  0.12572909  0.00000000  1.0
  Co  Co18  1  0.64418446  0.51689735  0.00000000  1.0
  Co  Co19  1  0.87144207  0.35679793  0.00000000  1.0
  Co  Co20  1  0.00000000  0.71827426  0.00000000  1.0
  Co  Co21  1  0.28575447  0.28395365  0.00000000  1.0
  Co  Co22  1  0.71424553  0.99819918  0.00000000  1.0
  Co  Co23  1  0.00000000  0.00126186  0.50000000  1.0
  Si  Si24  1  1.00000000  0.36400374  0.50000000  1.0
  P  P25  1  0.63661139  0.63641423  0.50000000  1.0
  P  P26  1  0.36338861  0.99980384  0.50000000  1.0
  P  P27  1  0.51566340  0.83078689  0.00000000  1.0
  P  P28  1  0.16639865  0.68480077  0.00000000  1.0
  P  P29  1  0.31523305  0.48300938  0.00000000  1.0
  P  P30  1  0.48433660  0.31512448  0.00000000  1.0
  P  P31  1  0.83360135  0.51840212  0.00000000  1.0
  P  P32  1  0.68476695  0.16777733  0.00000000  1.0
  P  P33  1  0.00000000  0.82366306  0.50000000  1.0
  P  P34  1  0.17897351  0.17821236  0.50000000  1.0
  P  P35  1  0.82102649  0.99923985  0.50000000  1.0

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