Tm5Co19(SiP3)3

High-Entropy Materials HEA

MP-ID: mp-3292432 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Tm5Co19(SiP3)3

MP-ID

mp-3292432

Elements

Sites

Density

8.6523

g/cm³

Volume

446.68

Å³

Cell a

11.8878

Cell b

11.8878

Cell c

3.6497

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
8.59	10.2952	2.3	(1,0,-1,0)
14.90	5.9439	3.8	(2,-1,-1,0)
17.23	5.1476	3.6	(2,0,-2,0)
22.85	3.8912	9.1	(3,-1,-2,0)
25.90	3.4400	10.1	(1,0,-1,1)
25.96	3.4317	1.3	(3,0,-3,0)
28.70	3.1102	11.4	(2,-1,-1,1)
30.07	2.9720	12.5	(4,-2,-2,0)
31.33	2.8554	9.0	(4,-1,-3,0)
33.67	2.6620	7.0	(3,-1,-2,1)
35.92	2.5001	13.8	(3,0,-3,1)
38.10	2.3619	6.7	(5,-2,-3,0)
39.09	2.3046	100.0	(4,-2,-2,1)
40.10	2.2489	23.8	(4,-1,-3,1)
40.14	2.2466	22.8	(5,-1,-4,0)
43.00	2.1034	4.3	(4,0,-4,1)
43.98	2.0590	6.3	(5,0,-5,0)
45.76	1.9829	2.6	(5,-2,-3,1)
45.80	1.9813	4.5	(6,-3,-3,0)
46.69	1.9456	2.7	(6,-2,-4,0)
47.53	1.9132	2.5	(5,-1,-4,1)
47.53	1.9132	1.2	(1,4,-5,1)
49.28	1.8491	6.0	(6,-1,-5,0)
49.98	1.8249	21.1	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.80483

eV/atom

Energy/atom

-15.64915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6492

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

0.3070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6507

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014890

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

1.1651

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6868

J/mol·K

Ω Parameter

8.6215

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2813

smaller = more stable mixing

VEC

8.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8405

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfima

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292432

Reference Citation

The crystal structure and related material properties of Tm5Co19(SiP3)3 were obtained from the Materials Project database (MP-ID: mp-3292432, 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_Tm5Co19(SiP3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.88782335
_cell_length_b   11.88782303
_cell_length_c   3.64972215
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Co19(SiP3)3
_chemical_formula_sum   'Tm5 Co19 Si3 P9'
_cell_volume   446.67855731
_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
  Tm  Tm0  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm1  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm2  1  0.18543500  0.18543500  0.50000000  1.0
  Tm  Tm3  1  0.81456500  0.00000000  0.50000000  1.0
  Tm  Tm4  1  1.00000000  0.81456500  0.50000000  1.0
  Co  Co5  1  0.82517770  0.20256846  0.00000000  1.0
  Co  Co6  1  0.79743154  0.62260724  0.00000000  1.0
  Co  Co7  1  0.37739276  0.17482230  0.00000000  1.0
  Co  Co8  1  0.20256846  0.82517770  0.00000000  1.0
  Co  Co9  1  0.62260724  0.79743154  0.00000000  1.0
  Co  Co10  1  0.17482230  0.37739276  0.00000000  1.0
  Co  Co11  1  0.55718873  0.55718873  0.00000000  1.0
  Co  Co12  1  0.44281127  0.00000000  0.00000000  1.0
  Co  Co13  1  1.00000000  0.44281127  0.00000000  1.0
  Co  Co14  1  0.64233345  0.12725923  0.50000000  1.0
  Co  Co15  1  0.87274077  0.51507523  0.50000000  1.0
  Co  Co16  1  0.48492477  0.35766655  0.50000000  1.0
  Co  Co17  1  0.12725923  0.64233345  0.50000000  1.0
  Co  Co18  1  0.51507523  0.87274077  0.50000000  1.0
  Co  Co19  1  0.35766655  0.48492477  0.50000000  1.0
  Co  Co20  1  0.71697849  0.71697849  0.50000000  1.0
  Co  Co21  1  0.28302151  0.00000000  0.50000000  1.0
  Co  Co22  1  1.00000000  0.28302151  0.50000000  1.0
  Co  Co23  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si24  1  0.36849241  0.36849241  0.00000000  1.0
  Si  Si25  1  0.63150759  0.00000000  0.00000000  1.0
  Si  Si26  1  1.00000000  0.63150759  0.00000000  1.0
  P  P27  1  0.83361986  0.31375021  0.50000000  1.0
  P  P28  1  0.68624979  0.51986965  0.50000000  1.0
  P  P29  1  0.48013035  0.16638014  0.50000000  1.0
  P  P30  1  0.31375021  0.83361986  0.50000000  1.0
  P  P31  1  0.51986965  0.68624979  0.50000000  1.0
  P  P32  1  0.16638014  0.48013035  0.50000000  1.0
  P  P33  1  0.81897936  0.81897936  0.00000000  1.0
  P  P34  1  0.18102064  0.00000000  0.00000000  1.0
  P  P35  1  0.00000000  0.18102064  0.00000000  1.0

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