Ho5SiBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294913 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ho5SiBi2

MP-ID

mp-3294913

Elements

Sites

Density

9.6668

g/cm³

Volume

873.11

Å³

Cell a

8.0085

Cell b

9.0923

Cell c

11.9907

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
13.29	6.6597	12.2	(1,0,1)
14.74	6.0097	1.0	(1,1,0)
14.78	5.9954	2.7	(0,0,2)
18.49	4.7995	1.5	(1,0,2)
19.53	4.5461	3.4	(0,2,0)
22.20	4.0042	2.0	(2,0,0)
23.42	3.7981	1.4	(2,0,1)
24.90	3.5763	4.4	(1,0,3)
25.42	3.5046	5.9	(2,1,1)
27.02	3.3005	7.8	(1,2,2)
28.55	3.1268	2.0	(2,1,2)
29.80	2.9977	2.6	(0,0,4)
30.67	2.9147	96.3	(2,2,1)
31.42	2.8469	1.9	(0,1,4)
31.56	2.8346	13.3	(1,3,0)
31.63	2.8288	18.5	(2,0,3)
31.84	2.8108	100.0	(1,2,3)
31.88	2.8075	50.8	(1,0,4)
32.46	2.7585	3.4	(1,3,1)
33.12	2.7048	2.0	(0,3,2)
33.17	2.7011	1.3	(2,1,3)
33.35	2.6863	49.1	(2,2,2)
33.40	2.6825	1.1	(1,1,4)
34.42	2.6057	26.2	(3,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.81906

eV/atom

Energy/atom

-37.09219

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0922

eV/atom

Volume/atom

27.28

Å³

c/a Ratio

1.4973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6509

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

108.9827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3647

smaller = more stable mixing

VEC

8.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Interstitial Alloy

Matrix Element

Ho · 0.625

Related Tasks

Related computation task IDs (1)

aaahfmdl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294913

Reference Citation

The crystal structure and related material properties of Ho5SiBi2 were obtained from the Materials Project database (MP-ID: mp-3294913, 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_Ho5SiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00847880
_cell_length_b   9.09227107
_cell_length_c   11.99073547
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5SiBi2
_chemical_formula_sum   'Ho20 Si4 Bi8'
_cell_volume   873.10852293
_cell_formula_units_Z   4
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  0.82030008  0.55386802  0.06255826  1.0
  Ho  Ho1  1  0.67969992  0.94613198  0.56255826  1.0
  Ho  Ho2  1  0.17969992  0.05386802  0.93744174  1.0
  Ho  Ho3  1  0.32030008  0.44613198  0.43744174  1.0
  Ho  Ho4  1  0.17969992  0.44613198  0.93744174  1.0
  Ho  Ho5  1  0.32030008  0.05386802  0.43744174  1.0
  Ho  Ho6  1  0.82030008  0.94613198  0.06255826  1.0
  Ho  Ho7  1  0.67969992  0.55386802  0.56255826  1.0
  Ho  Ho8  1  0.16114590  0.75000000  0.20935060  1.0
  Ho  Ho9  1  0.33885410  0.75000000  0.70935060  1.0
  Ho  Ho10  1  0.83885410  0.25000000  0.79064940  1.0
  Ho  Ho11  1  0.66114590  0.25000000  0.29064940  1.0
  Ho  Ho12  1  0.46203633  0.75000000  0.00151503  1.0
  Ho  Ho13  1  0.03796367  0.75000000  0.50151503  1.0
  Ho  Ho14  1  0.53796367  0.25000000  0.99848497  1.0
  Ho  Ho15  1  0.96203633  0.25000000  0.49848497  1.0
  Ho  Ho16  1  0.63763841  0.75000000  0.29531024  1.0
  Ho  Ho17  1  0.86236159  0.75000000  0.79531024  1.0
  Ho  Ho18  1  0.36236159  0.25000000  0.70468976  1.0
  Ho  Ho19  1  0.13763841  0.25000000  0.20468976  1.0
  Si  Si20  1  0.41376066  0.75000000  0.47857452  1.0
  Si  Si21  1  0.08623934  0.75000000  0.97857452  1.0
  Si  Si22  1  0.58623934  0.25000000  0.52142548  1.0
  Si  Si23  1  0.91376066  0.25000000  0.02142548  1.0
  Bi  Bi24  1  0.93203496  0.50989826  0.32606204  1.0
  Bi  Bi25  1  0.56796504  0.99010174  0.82606204  1.0
  Bi  Bi26  1  0.06796504  0.00989826  0.67393796  1.0
  Bi  Bi27  1  0.43203496  0.49010174  0.17393796  1.0
  Bi  Bi28  1  0.06796504  0.49010174  0.67393796  1.0
  Bi  Bi29  1  0.43203496  0.00989826  0.17393796  1.0
  Bi  Bi30  1  0.93203496  0.99010174  0.32606204  1.0
  Bi  Bi31  1  0.56796504  0.50989826  0.82606204  1.0

Get direct link