Ho(NiSb)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079761 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Ho(NiSb)2

MP-ID

mp-1079761

Elements

Sites

Density

8.9322

g/cm³

Volume

195.51

Å³

Cell a

4.4097

Cell b

4.4097

Cell c

10.0543

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
22.01	4.0384	1.7	(1,0,1)
26.60	3.3514	6.7	(0,0,3)
26.89	3.3151	1.4	(1,0,2)
28.63	3.1181	16.4	(1,1,0)
30.00	2.9782	12.4	(1,1,1)
33.59	2.6683	65.9	(1,0,3)
33.83	2.6498	100.0	(1,1,2)
35.72	2.5136	4.2	(0,0,4)
40.93	2.2049	67.7	(2,0,0)
46.40	1.9569	15.0	(1,1,4)
49.48	1.8420	5.0	(2,0,3)
49.84	1.8296	22.8	(1,0,5)
53.95	1.6997	33.8	(2,1,3)
54.28	1.6899	1.4	(1,1,5)
55.43	1.6575	4.8	(2,0,4)
58.96	1.5664	2.7	(1,0,6)
59.27	1.5591	22.2	(2,2,0)
62.97	1.4761	12.9	(1,1,6)
66.10	1.4136	2.2	(2,2,3)
66.40	1.4080	19.0	(2,1,5)
67.12	1.3945	2.9	(3,1,0)
67.85	1.3813	2.6	(3,1,1)
69.88	1.3461	7.7	(3,0,3)
70.02	1.3437	23.4	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.61820

eV/atom

Energy/atom

-5.50139

eV/atom

Energy above Hull

0.1062

eV/atom

Uncorrected Energy

-5.4246

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

2.2800

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.9590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3065

smaller = more stable mixing

VEC

8.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.535

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmyvc aaadsevk aaaeajoc aaaetzpt aaafcrvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079761

Reference Citation

The crystal structure and related material properties of Ho(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-1079761, 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…

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Raw CIF Data

# generated using pymatgen
data_Ho(NiSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40970600
_cell_length_b   4.40970600
_cell_length_c   10.05427600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho(NiSb)2
_chemical_formula_sum   'Ho2 Ni4 Sb4'
_cell_volume   195.51049440
_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  0.00000000  0.50000000  0.23792100  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.76207900  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.62716000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.37284000  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb7  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb8  1  0.00000000  0.50000000  0.87234600  1.0
  Sb  Sb9  1  0.50000000  0.00000000  0.12765400  1.0

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