Ho3Tm(Si4Tc3)2

High-Entropy Materials HEA

MP-ID: mp-3294700 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ho3Tm(Si4Tc3)2

MP-ID

mp-3294700

Elements

Sites

Density

8.5688

g/cm³

Volume

286.11

Å³

Cell a

6.7362

Cell b

6.7192

Cell c

6.7276

α Angle

70.01

β Angle

89.90

γ Angle

89.03

Space Group

Point Group

Crystal System

Triclinic

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
14.01	6.3223	1.1	(0,0,1)
19.10	4.6466	2.8	(1,1,0)
19.21	4.6195	15.0	(1,0,-1)
19.30	4.5997	14.8	(1,0,1)
19.44	4.5667	3.1	(1,-1,0)
20.72	4.2873	4.2	(1,1,1)
20.95	4.2395	7.6	(1,-1,-1)
26.47	3.3676	9.0	(2,0,0)
26.48	3.3660	18.1	(1,1,-1)
26.79	3.3278	17.3	(1,-1,1)
26.91	3.3129	16.4	(0,2,1)
28.23	3.1611	59.9	(0,0,2)
28.27	3.1567	16.6	(0,2,0)
29.85	2.9930	37.3	(2,1,0)
29.86	2.9918	32.6	(1,2,1)
29.98	2.9810	16.9	(1,1,2)
30.01	2.9775	9.9	(2,0,-1)
30.09	2.9701	15.5	(1,-1,-2)
30.12	2.9670	9.5	(2,0,1)
30.25	2.9541	39.4	(1,-2,-1)
30.30	2.9501	34.9	(2,-1,0)
30.97	2.8877	17.8	(2,1,1)
31.08	2.8776	21.5	(1,2,0)
31.20	2.8663	16.4	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.78502

eV/atom

Energy/atom

-20.77075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7708

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2765

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294700

Reference Citation

The crystal structure and related material properties of Ho3Tm(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3294700, 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_Ho3Tm(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73616783
_cell_length_b   6.71916858
_cell_length_c   6.72761611
_cell_angle_alpha   70.01039785
_cell_angle_beta   89.89889398
_cell_angle_gamma   89.02919140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Tm(Si4Tc3)2
_chemical_formula_sum   'Ho3 Tm1 Si8 Tc6'
_cell_volume   286.11313730
_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
  Ho  Ho0  1  0.32914539  0.55568964  0.80905262  1.0
  Ho  Ho1  1  0.83059096  0.93942005  0.19398545  1.0
  Ho  Ho2  1  0.66561949  0.44187698  0.19177451  1.0
  Tm  Tm3  1  0.16793061  0.06178229  0.80865165  1.0
  Si  Si4  1  0.54718273  0.87061806  0.90110015  1.0
  Si  Si5  1  0.05002086  0.62291438  0.10257416  1.0
  Si  Si6  1  0.45015711  0.11887705  0.10012222  1.0
  Si  Si7  1  0.93830460  0.38771857  0.88835022  1.0
  Si  Si8  1  0.14385725  0.87361054  0.48833879  1.0
  Si  Si9  1  0.64847629  0.62481101  0.52868322  1.0
  Si  Si10  1  0.86495753  0.13584847  0.50535226  1.0
  Si  Si11  1  0.35989958  0.36707103  0.48828205  1.0
  Tc  Tc12  1  0.50019050  0.99445772  0.49991452  1.0
  Tc  Tc13  1  0.99947761  0.50025195  0.50105570  1.0
  Tc  Tc14  1  0.85716239  0.77651152  0.76306867  1.0
  Tc  Tc15  1  0.34500587  0.74227584  0.23975391  1.0
  Tc  Tc16  1  0.15278543  0.24497258  0.23306744  1.0
  Tc  Tc17  1  0.64923478  0.24129233  0.75687347  1.0

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