HoPa(Si2Ni)2

High-Entropy Materials HEA

MP-ID: mp-3248874 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HoPa(Si2Ni)2

MP-ID

mp-3248874

Elements

Sites

Density

8.1234

g/cm³

Volume

127.90

Å³

Cell a

8.3457

Cell b

8.3457

Cell c

3.9646

α Angle

90.00

β Angle

90.00

γ Angle

152.41

Space Group

Amm2

Point Group

mm2

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
10.92	8.1049	8.1	(1,-1,0)
21.93	4.0524	37.0	(2,-2,0)
22.43	3.9646	1.7	(0,0,1)
23.01	3.8656	32.3	(1,0,0)
25.00	3.5613	41.3	(1,-1,1)
27.84	3.2047	2.0	(2,-1,0)
27.84	3.2047	2.0	(1,-2,0)
31.57	2.8339	29.2	(2,-2,1)
32.35	2.7677	73.5	(1,0,1)
33.16	2.7016	7.6	(3,-3,0)
35.72	2.5137	71.2	(3,-2,0)
36.04	2.4923	100.0	(2,-1,1)
40.40	2.2326	31.6	(3,-3,1)
42.59	2.1229	8.7	(3,-2,1)
44.73	2.0262	1.3	(4,-4,0)
45.58	1.9902	28.4	(1,1,0)
45.77	1.9823	28.0	(0,0,2)
50.59	1.8042	20.4	(4,-4,1)
51.12	1.7868	2.4	(4,-3,1)
51.12	1.7868	2.4	(3,-4,1)
51.13	1.7864	8.4	(3,-1,0)
51.31	1.7807	8.4	(2,-2,2)
51.83	1.7639	8.3	(1,0,2)
52.69	1.7373	6.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.80799

eV/atom

Energy/atom

-21.90747

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9075

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

0.4751

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.8685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2427

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248874

Reference Citation

The crystal structure and related material properties of HoPa(Si2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3248874, 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_HoPa(Si2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34566730
_cell_length_b   8.34566698
_cell_length_c   3.96458550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.40717632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoPa(Si2Ni)2
_chemical_formula_sum   'Ho1 Pa1 Si4 Ni2'
_cell_volume   127.90114288
_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  0.89658667  0.10341333  0.75000000  1.0
  Pa  Pa1  1  0.10610217  0.89389783  0.25000000  1.0
  Si  Si2  1  0.75136036  0.24863964  0.25000000  1.0
  Si  Si3  1  0.25032165  0.74967835  0.75000000  1.0
  Si  Si4  1  0.53870714  0.46129286  0.75000000  1.0
  Si  Si5  1  0.45962876  0.54037124  0.25000000  1.0
  Ni  Ni6  1  0.67673339  0.32326661  0.75000000  1.0
  Ni  Ni7  1  0.32056087  0.67943913  0.25000000  1.0

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