HoTi2(Nb2Sn3)2

High-Entropy Materials HEA

MP-ID: mp-3249950 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoTi2(Nb2Sn3)2

MP-ID

mp-3249950

Elements

Sites

Density

8.1009

g/cm³

Volume

275.61

Å³

Cell a

5.7456

Cell b

5.7510

Cell c

9.6283

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

Cmmm

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
9.19	9.6283	5.1	(0,0,0,1)
17.80	4.9821	4.0	(0,1,-1,0)
20.07	4.4248	1.4	(0,1,-1,1)
20.08	4.4215	1.7	(1,0,-1,1)
20.08	4.4215	1.7	(1,-1,0,1)
25.73	3.4620	1.3	(0,1,-1,2)
25.75	3.4604	10.5	(1,0,-1,2)
27.80	3.2094	15.8	(0,0,0,3)
31.10	2.8755	100.0	(1,1,-2,0)
31.13	2.8728	28.7	(2,-1,-1,0)
33.21	2.6981	21.8	(0,1,-1,3)
33.21	2.6973	42.8	(1,0,-1,3)
36.06	2.4911	19.9	(0,2,-2,0)
36.09	2.4887	22.8	(2,0,-2,0)
36.09	2.4887	22.8	(2,-2,0,0)
36.39	2.4687	36.2	(1,1,-2,2)
36.39	2.4687	36.2	(1,-2,1,2)
36.42	2.4669	63.7	(2,-1,-1,2)
37.36	2.4071	56.5	(0,0,0,4)
40.79	2.2124	41.7	(0,2,-2,2)
40.82	2.2108	36.7	(2,0,-2,2)
40.82	2.2108	36.7	(2,-2,0,2)
41.67	2.1674	11.5	(0,1,-1,4)
41.68	2.1670	7.5	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.39985

eV/atom

Energy/atom

-23.95141

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9514

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.6758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

3.2632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2332

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.639

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249950

Reference Citation

The crystal structure and related material properties of HoTi2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3249950, 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_HoTi2(Nb2Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74555515
_cell_length_b   5.75102978
_cell_length_c   9.62826267
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96849799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTi2(Nb2Sn3)2
_chemical_formula_sum   'Ho1 Ti2 Nb4 Sn6'
_cell_volume   275.60935104
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.75069480  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.24930520  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.75129474  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.75129474  1.0
  Nb  Nb5  1  0.00000000  0.50000000  0.24870526  1.0
  Nb  Nb6  1  0.50000000  0.50000000  0.24870526  1.0
  Sn  Sn7  1  0.66333491  0.32666881  0.50000000  1.0
  Sn  Sn8  1  0.33666509  0.67333119  0.50000000  1.0
  Sn  Sn9  1  0.66430980  0.32861760  0.00000000  1.0
  Sn  Sn10  1  0.33569020  0.67138240  0.00000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67983671  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32016329  1.0

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