Ho3SiSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249565 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ho3SiSe2

MP-ID

mp-3249565

Elements

Sites

Density

7.8962

g/cm³

Volume

143.17

Å³

Cell a

7.0718

Cell b

7.0718

Cell c

7.0718

α Angle

146.53

β Angle

132.22

γ Angle

59.60

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
23.01	3.8654	1.0	(0,1,0)
23.01	3.8654	1.0	(1,0,-1)
26.78	3.3293	27.4	(1,2,-2)
26.86	3.3192	14.1	(0,0,1)
26.86	3.3192	14.1	(1,-1,0)
29.10	3.0684	1.5	(2,2,-2)
30.62	2.9196	2.9	(2,0,-1)
30.98	2.8863	100.0	(1,2,-1)
31.23	2.8642	49.8	(1,-1,1)
39.14	2.3013	1.0	(1,0,1)
39.96	2.2563	2.7	(2,3,-3)
43.21	2.0938	1.0	(1,3,-3)
44.28	2.0456	17.7	(3,3,-3)
44.49	2.0363	18.7	(1,-1,-1)
44.57	2.0331	73.3	(2,1,0)
52.55	1.7415	4.0	(3,3,-2)
52.55	1.7415	4.0	(3,3,-4)
52.69	1.7371	4.5	(1,2,0)
52.69	1.7371	4.5	(2,1,-3)
52.92	1.7303	4.4	(0,3,-3)
52.96	1.7289	4.6	(1,-1,2)
55.18	1.6647	18.5	(2,4,-4)
55.36	1.6596	9.8	(0,0,2)
55.36	1.6596	9.8	(2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.72737

eV/atom

Energy/atom

-24.40086

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4009

eV/atom

Volume/atom

23.86

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5927

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

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)

aaahcxbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249565

Reference Citation

The crystal structure and related material properties of Ho3SiSe2 were obtained from the Materials Project database (MP-ID: mp-3249565, 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_Ho3SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07183489
_cell_length_b   7.07183549
_cell_length_c   7.07183511
_cell_angle_alpha   146.53022361
_cell_angle_beta   132.21594988
_cell_angle_gamma   59.59535420
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3SiSe2
_chemical_formula_sum   'Ho3 Si1 Se2'
_cell_volume   143.16827248
_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  0.84328998  0.34328998  0.50000000  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.50000000  1.0
  Ho  Ho2  1  0.15671002  0.65671002  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66931398  0.66931398  0.00000000  1.0
  Se  Se5  1  0.33068602  0.33068602  1.00000000  1.0

Get direct link