Tb(Ho3S4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249360 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb(Ho3S4)2

MP-ID

mp-3249360

Elements

Sites

Density

7.1242

g/cm³

Volume

327.49

Å³

Cell a

7.7362

Cell b

7.7283

Cell c

7.7362

α Angle

119.97

β Angle

89.97

γ Angle

119.97

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
14.01	6.3228	11.0	(1,0,0)
14.03	6.3116	9.3	(1,-1,0)
16.20	5.4720	7.0	(0,1,0)
16.21	5.4686	3.9	(1,0,-1)
22.95	3.8744	1.8	(1,0,1)
22.99	3.8681	6.2	(1,1,-1)
23.02	3.8641	1.7	(1,-2,1)
27.00	3.3019	4.2	(1,1,0)
27.03	3.2989	2.3	(2,0,-1)
27.04	3.2973	2.1	(2,-1,-1)
27.04	3.2971	4.7	(1,-2,0)
28.23	3.1614	55.1	(2,0,0)
28.28	3.1558	54.9	(2,-2,0)
32.73	2.7360	100.0	(0,2,0)
32.75	2.7343	49.9	(2,0,-2)
35.72	2.5138	1.1	(2,0,1)
35.76	2.5110	2.1	(2,1,-1)
35.79	2.5089	2.2	(2,-2,-1)
35.81	2.5075	1.0	(2,-3,1)
36.73	2.4468	1.1	(1,2,-1)
36.73	2.4468	1.1	(3,-2,1)
40.34	2.2357	1.4	(2,1,0)
40.42	2.2317	1.4	(2,-3,0)
42.97	2.1051	1.1	(1,-3,0)

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Energy Properties

Formation Energy/atom

-2.31925

eV/atom

Energy/atom

-21.83837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8384

eV/atom

Volume/atom

21.83

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

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6835

smaller = more stable mixing

VEC

8.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (1)

aaahcwtk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249360

Reference Citation

The crystal structure and related material properties of Tb(Ho3S4)2 were obtained from the Materials Project database (MP-ID: mp-3249360, 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_Tb(Ho3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73617760
_cell_length_b   7.72824760
_cell_length_c   7.73617760
_cell_angle_alpha   119.96609492
_cell_angle_beta   89.96501509
_cell_angle_gamma   119.96609492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(Ho3S4)2
_chemical_formula_sum   'Tb1 Ho6 S8'
_cell_volume   327.48790279
_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
  Tb  Tb0  1  0.75000481  0.00000000  0.24999619  1.0
  Ho  Ho1  1  0.24999813  0.99999154  0.24997874  1.0
  Ho  Ho2  1  0.24999813  0.49998533  0.24997874  1.0
  Ho  Ho3  1  0.25001045  0.50000100  0.74999255  1.0
  Ho  Ho4  1  0.24996620  0.00000000  0.75003480  1.0
  Ho  Ho5  1  0.75002126  0.00000846  0.75000187  1.0
  Ho  Ho6  1  0.75002126  0.50001367  0.75000187  1.0
  S  S7  1  0.00128974  0.00000000  0.99871026  1.0
  S  S8  1  0.49871009  0.00000000  0.50128991  1.0
  S  S9  1  0.00075523  0.99915626  0.50076605  1.0
  S  S10  1  0.00075523  0.50236502  0.50076605  1.0
  S  S11  1  0.50045104  0.50000100  0.49955196  1.0
  S  S12  1  0.99955254  0.50000100  0.00044946  1.0
  S  S13  1  0.49923495  0.49763698  0.99924477  1.0
  S  S14  1  0.49923495  0.00084274  0.99924477  1.0

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