Ho3CS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248127 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ho3CS2

MP-ID

mp-3248127

Elements

Sites

Density

8.2226

g/cm³

Volume

115.30

Å³

Cell a

6.6549

Cell b

6.6549

Cell c

6.6549

α Angle

147.65

β Angle

132.51

γ Angle

58.63

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
15.27	5.8026	5.4	(1,1,-1)
25.22	3.5315	2.9	(1,0,-1)
28.46	3.1367	75.6	(2,1,-1)
29.29	3.0490	84.2	(0,0,1)
30.82	2.9013	4.9	(2,2,-2)
33.19	2.6991	8.1	(1,1,0)
33.19	2.6991	2.7	(0,2,-1)
33.44	2.6799	57.2	(1,-1,1)
33.48	2.6766	100.0	(2,1,-2)
42.44	2.1299	7.2	(3,2,-2)
42.44	2.1299	7.2	(2,3,-3)
43.04	2.1018	2.6	(2,2,-1)
43.04	2.1018	2.6	(2,2,-3)
46.11	1.9686	1.6	(3,1,-1)
46.11	1.9686	1.6	(1,3,-3)
46.14	1.9673	6.9	(3,2,-3)
46.98	1.9342	12.5	(3,3,-3)
48.04	1.8938	53.5	(2,1,0)
48.04	1.8938	17.8	(0,3,-2)
49.15	1.8537	19.0	(1,-1,-1)
56.33	1.6333	6.7	(4,2,-3)
56.33	1.6333	6.7	(3,3,-4)
56.76	1.6220	5.9	(3,0,0)
56.76	1.6220	5.9	(0,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.80054

eV/atom

Energy/atom

-22.57710

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5771

eV/atom

Volume/atom

19.22

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8651

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6701

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Ho · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248127

Reference Citation

The crystal structure and related material properties of Ho3CS2 were obtained from the Materials Project database (MP-ID: mp-3248127, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho3CS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65488524
_cell_length_b   6.65488402
_cell_length_c   6.65488440
_cell_angle_alpha   147.65357368
_cell_angle_beta   132.50662671
_cell_angle_gamma   58.63392760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3CS2
_chemical_formula_sum   'Ho3 C1 S2'
_cell_volume   115.29916069
_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  0.85837709  0.35837709  0.50000000  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.50000000  1.0
  Ho  Ho2  1  0.14162291  0.64162291  0.50000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.67230145  0.67230145  0.00000000  1.0
  S  S5  1  0.32769855  0.32769855  1.00000000  1.0

Get direct link