Tb3Ho(AsS)2

High-Entropy Materials HEA

MP-ID: mp-3253058 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tb3Ho(AsS)2

MP-ID

mp-3253058

Elements

Sites

Density

7.7529

g/cm³

Volume

183.27

Å³

Cell a

6.9563

Cell b

6.9563

Cell c

6.9563

α Angle

131.84

β Angle

131.77

γ Angle

70.54

Space Group

Imm2

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
17.45	5.0835	2.4	(1,0,0)
17.45	5.0835	2.4	(0,1,-1)
17.46	5.0779	3.6	(0,1,0)
27.19	3.2795	33.2	(1,1,0)
27.19	3.2795	99.6	(2,0,-1)
28.32	3.1512	1.4	(2,1,-1)
31.48	2.8423	100.0	(1,-1,1)
31.50	2.8397	99.7	(2,2,-2)
31.52	2.8384	99.6	(1,-1,-1)
36.22	2.4802	1.3	(1,0,1)
36.25	2.4782	1.7	(0,1,1)
45.13	2.0089	36.6	(3,1,-1)
45.13	2.0089	36.6	(1,3,-3)
45.14	2.0084	73.2	(0,0,2)
45.17	2.0075	36.6	(1,3,-1)
45.17	2.0075	36.6	(3,1,-3)
53.47	1.7136	10.9	(2,0,1)
53.47	1.7136	10.9	(0,2,-3)
53.51	1.7125	5.4	(3,3,-2)
53.51	1.7125	16.3	(4,2,-3)
53.53	1.7119	5.4	(0,2,1)
53.53	1.7119	16.3	(1,-3,0)
56.09	1.6397	19.2	(2,2,0)
56.09	1.6397	57.5	(4,0,-2)

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Energy Properties

Formation Energy/atom

-2.07595

eV/atom

Energy/atom

-23.58143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5814

eV/atom

Volume/atom

22.91

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

Tb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6408

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253058

Reference Citation

The crystal structure and related material properties of Tb3Ho(AsS)2 were obtained from the Materials Project database (MP-ID: mp-3253058, 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_Tb3Ho(AsS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95632402
_cell_length_b   6.95632342
_cell_length_c   6.95632322
_cell_angle_alpha   131.83820579
_cell_angle_beta   131.76771848
_cell_angle_gamma   70.54041591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ho(AsS)2
_chemical_formula_sum   'Tb3 Ho1 As2 S2'
_cell_volume   183.27178520
_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  0.74996840  0.74996840  0.00000000  1.0
  Tb  Tb1  1  0.25014314  0.25014314  1.00000000  1.0
  Tb  Tb2  1  0.00026448  0.50026448  0.50000000  1.0
  Ho  Ho3  1  0.49961469  0.99961469  0.50000000  1.0
  As  As4  1  0.50019579  0.50019579  1.00000000  1.0
  As  As5  1  0.25133710  0.75133710  0.50000000  1.0
  S  S6  1  0.00014520  0.00014520  1.00000000  1.0
  S  S7  1  0.74833120  0.24833120  0.50000000  1.0

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