Ho3TmSiSe3

High-Entropy Materials HEA

MP-ID: mp-3252168 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ho3TmSiSe3

MP-ID

mp-3252168

Elements

Sites

Density

8.2073

g/cm³

Volume

187.90

Å³

Cell a

7.0339

Cell b

7.0339

Cell c

7.0339

α Angle

132.08

β Angle

132.09

γ Angle

70.09

Space Group

Immm

Point Group

mmm

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
15.39	5.7586	1.1	(1,1,-1)
17.33	5.1170	1.2	(0,1,-1)
26.96	3.3068	75.0	(2,0,-1)
26.96	3.3068	25.0	(1,1,0)
28.00	3.1864	4.0	(2,1,-2)
28.00	3.1862	2.1	(1,2,-2)
28.00	3.1862	2.1	(2,1,-1)
31.06	2.8793	99.7	(2,2,-2)
31.32	2.8563	100.0	(1,-1,-1)
31.32	2.8559	100.0	(1,-1,1)
42.50	2.1268	1.4	(3,0,-2)
42.51	2.1267	2.0	(0,3,-2)
44.69	2.0278	73.0	(3,1,-3)
44.69	2.0276	36.5	(1,3,-3)
44.69	2.0276	36.5	(3,1,-1)
44.88	2.0196	37.0	(2,-2,0)
44.88	2.0196	37.0	(0,0,2)
52.80	1.7337	3.7	(2,4,-3)
52.80	1.7337	11.0	(3,3,-4)
53.14	1.7236	8.1	(1,-3,0)
53.14	1.7236	8.1	(2,0,-3)
53.14	1.7235	12.2	(1,-3,2)
53.14	1.7235	4.1	(2,0,1)
55.58	1.6534	19.2	(0,4,-2)

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Energy Properties

Formation Energy/atom

-1.79316

eV/atom

Energy/atom

-24.97735

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9774

eV/atom

Volume/atom

23.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6097

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252168

Reference Citation

The crystal structure and related material properties of Ho3TmSiSe3 were obtained from the Materials Project database (MP-ID: mp-3252168, 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_Ho3TmSiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03392460
_cell_length_b   7.03392571
_cell_length_c   7.03392509
_cell_angle_alpha   132.08273132
_cell_angle_beta   132.09073135
_cell_angle_gamma   70.09208955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3TmSiSe3
_chemical_formula_sum   'Ho3 Tm1 Si1 Se3'
_cell_volume   187.89778659
_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  0.23949954  0.23949954  1.00000000  1.0
  Ho  Ho1  1  0.76050046  0.76050046  0.00000000  1.0
  Ho  Ho2  1  0.00000000  0.50000000  0.50000000  1.0
  Tm  Tm3  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se5  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se6  1  0.74875990  0.24875990  0.50000000  1.0
  Se  Se7  1  0.25124010  0.75124010  0.50000000  1.0

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