YbPr2(HoSi2)2

High-Entropy Materials HEA

MP-ID: mp-3294306 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

YbPr2(HoSi2)2

MP-ID

mp-3294306

Elements

Sites

Density

6.8372

g/cm³

Volume

871.47

Å³

Cell a

7.4432

Cell b

7.8278

Cell c

14.9572

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
11.83	7.4786	8.9	(0,0,2)
12.76	6.9354	5.8	(0,1,1)
16.43	5.3940	3.9	(1,1,0)
17.48	5.0741	6.2	(1,1,1)
20.30	4.3748	11.7	(1,1,2)
22.72	3.9139	9.2	(0,2,0)
23.80	3.7393	25.2	(0,0,4)
24.31	3.6613	29.5	(1,1,3)
24.65	3.6115	1.5	(2,0,1)
25.69	3.4677	19.9	(0,2,2)
25.72	3.4642	28.0	(1,2,0)
26.41	3.3748	25.3	(1,2,1)
26.52	3.3611	12.1	(2,1,0)
26.76	3.3319	9.0	(2,0,2)
27.19	3.2793	47.3	(2,1,1)
29.06	3.0731	13.1	(1,1,4)
29.96	2.9824	55.8	(2,0,3)
31.45	2.8449	74.6	(1,2,3)
32.03	2.7944	13.5	(0,1,5)
32.12	2.7869	100.0	(2,1,3)
33.13	2.7037	89.1	(0,2,4)
33.22	2.6970	4.5	(2,2,0)
33.77	2.6542	52.5	(2,2,1)
33.99	2.6378	2.6	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.83391

eV/atom

Energy/atom

-22.63335

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6334

eV/atom

Volume/atom

24.21

Å³

c/a Ratio

2.0095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7818

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3680

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294306

Reference Citation

The crystal structure and related material properties of YbPr2(HoSi2)2 were obtained from the Materials Project database (MP-ID: mp-3294306, 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_YbPr2(HoSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44321482
_cell_length_b   7.82779095
_cell_length_c   14.95723106
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr2(HoSi2)2
_chemical_formula_sum   'Yb4 Pr8 Ho8 Si16'
_cell_volume   871.46705721
_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
  Yb  Yb0  1  0.65637048  0.98749583  0.75000000  1.0
  Yb  Yb1  1  0.84362952  0.48749583  0.25000000  1.0
  Yb  Yb2  1  0.34362952  0.01250417  0.25000000  1.0
  Yb  Yb3  1  0.15637048  0.51250417  0.75000000  1.0
  Pr  Pr4  1  0.02186611  0.18003951  0.40149608  1.0
  Pr  Pr5  1  0.52186611  0.31996049  0.40149608  1.0
  Pr  Pr6  1  0.47813389  0.68003951  0.90149608  1.0
  Pr  Pr7  1  0.47813389  0.68003951  0.59850392  1.0
  Pr  Pr8  1  0.97813389  0.81996049  0.59850392  1.0
  Pr  Pr9  1  0.97813389  0.81996049  0.90149608  1.0
  Pr  Pr10  1  0.52186611  0.31996049  0.09850392  1.0
  Pr  Pr11  1  0.02186611  0.18003951  0.09850392  1.0
  Ho  Ho12  1  0.32433150  0.18197462  0.62312716  1.0
  Ho  Ho13  1  0.67566850  0.81802538  0.37687284  1.0
  Ho  Ho14  1  0.17566850  0.68197462  0.37687284  1.0
  Ho  Ho15  1  0.82433150  0.31802538  0.87687284  1.0
  Ho  Ho16  1  0.82433150  0.31802538  0.62312716  1.0
  Ho  Ho17  1  0.32433150  0.18197462  0.87687284  1.0
  Ho  Ho18  1  0.17566850  0.68197462  0.12312716  1.0
  Ho  Ho19  1  0.67566850  0.81802538  0.12312716  1.0
  Si  Si20  1  0.26727213  0.89018911  0.75000000  1.0
  Si  Si21  1  0.46510046  0.61139835  0.25000000  1.0
  Si  Si22  1  0.03489954  0.11139835  0.75000000  1.0
  Si  Si23  1  0.53489954  0.38860165  0.75000000  1.0
  Si  Si24  1  0.14825069  0.46815392  0.53557420  1.0
  Si  Si25  1  0.96510046  0.88860165  0.25000000  1.0
  Si  Si26  1  0.73272787  0.10981089  0.25000000  1.0
  Si  Si27  1  0.85174931  0.53184608  0.03557420  1.0
  Si  Si28  1  0.35174931  0.96815392  0.03557420  1.0
  Si  Si29  1  0.14825069  0.46815392  0.96442580  1.0
  Si  Si30  1  0.64825069  0.03184608  0.53557420  1.0
  Si  Si31  1  0.35174931  0.96815392  0.46442580  1.0
  Si  Si32  1  0.85174931  0.53184608  0.46442580  1.0
  Si  Si33  1  0.76727213  0.60981089  0.75000000  1.0
  Si  Si34  1  0.23272787  0.39018911  0.25000000  1.0
  Si  Si35  1  0.64825069  0.03184608  0.96442580  1.0

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