HoCoSi2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-8743 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoCoSi2

MP-ID

mp-8743

Elements

Sites

Density

7.3261

g/cm³

Volume

126.95

Å³

Cell a

3.9345

Cell b

3.9887

Cell c

8.3313

α Angle

103.85

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

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
10.94	8.0891	1.7	(0,0,1)
21.98	4.0445	37.9	(0,0,2)
22.96	3.8727	23.7	(0,1,0)
25.17	3.5382	34.9	(1,0,1)
27.82	3.2068	3.3	(0,1,1)
31.73	2.8202	22.4	(1,0,2)
32.44	2.7600	77.9	(1,1,0)
33.23	2.6964	4.6	(0,0,3)
35.73	2.5128	71.6	(0,1,2)
36.13	2.4858	100.0	(1,1,1)
40.56	2.2242	39.0	(1,0,3)
42.70	2.1178	12.8	(1,1,2)
44.82	2.0223	1.9	(0,0,4)
45.48	1.9944	31.6	(0,2,-1)
46.14	1.9673	30.3	(2,0,0)
50.76	1.7986	17.0	(1,0,4)
51.06	1.7887	8.5	(0,2,1)
51.25	1.7827	2.7	(1,1,3)
51.67	1.7691	8.2	(2,0,2)
52.15	1.7539	5.9	(2,1,0)
52.68	1.7374	10.2	(1,2,0)
54.74	1.6769	1.1	(2,1,1)
56.12	1.6388	22.6	(0,1,4)
56.52	1.6283	8.4	(1,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.73711

eV/atom

Energy/atom

-6.38254

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6757

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

2.1175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2873

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (5)

aaadmktc aaaelqzn aaaeqzme aaafafae aaafsclb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8743

Reference Citation

The crystal structure and related material properties of HoCoSi2 were obtained from the Materials Project database (MP-ID: mp-8743, 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_HoCoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93451903
_cell_length_b   3.98869005
_cell_length_c   8.33130025
_cell_angle_alpha   103.84993730
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCoSi2
_chemical_formula_sum   'Ho2 Co2 Si4'
_cell_volume   126.94653834
_cell_formula_units_Z   2
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  0.25000000  0.89160603  0.78321407  1.0
  Ho  Ho1  1  0.75000000  0.10839397  0.21678593  1.0
  Co  Co2  1  0.25000000  0.67861392  0.35722585  1.0
  Co  Co3  1  0.75000000  0.32138608  0.64277415  1.0
  Si  Si4  1  0.75000000  0.74976583  0.49952965  1.0
  Si  Si5  1  0.25000000  0.25023417  0.50047035  1.0
  Si  Si6  1  0.75000000  0.45705677  0.91411253  1.0
  Si  Si7  1  0.25000000  0.54294323  0.08588747  1.0

Get direct link