Ti2NbCdPt12

High-Entropy Materials HEA

MP-ID: mp-3296611 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ti2NbCdPt12

MP-ID

mp-3296611

Elements

Sites

Density

17.6617

g/cm³

Volume

248.40

Å³

Cell a

5.6147

Cell b

5.6147

Cell c

9.0986

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.24	4.8625	4.6	(1,0,-1,0)
20.71	4.2885	3.6	(1,0,-1,1)
26.84	3.3220	12.1	(1,0,-1,2)
31.88	2.8074	6.0	(2,-1,-1,0)
34.86	2.5733	1.3	(1,0,-1,3)
36.97	2.4312	6.2	(2,0,-2,0)
38.32	2.3488	49.1	(2,0,-2,1)
39.62	2.2747	36.1	(0,0,0,4)
42.14	2.1442	100.0	(2,0,-2,2)
43.95	2.0604	1.0	(1,0,-1,4)
47.96	1.8970	26.2	(2,0,-2,3)
51.72	1.7673	3.3	(2,-1,-1,4)
53.80	1.7040	4.2	(3,-1,-2,2)
55.31	1.6610	1.2	(0,2,-2,4)
55.31	1.6610	2.5	(2,0,-2,4)
56.80	1.6208	1.3	(3,0,-3,0)
63.90	1.4568	11.3	(2,0,-2,5)
64.35	1.4477	1.1	(1,0,-1,6)
66.63	1.4037	23.8	(4,-2,-2,0)
71.47	1.3200	1.4	(3,0,-3,4)
73.20	1.2930	1.1	(4,-1,-3,2)
73.62	1.2867	19.0	(2,0,-2,6)
79.56	1.2049	6.0	(4,0,-4,1)
80.39	1.1945	18.8	(2,2,-4,4)

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Energy Properties

Formation Energy/atom

-0.72198

eV/atom

Energy/atom

-43.75743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.7574

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

1.6205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0130

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8223

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8363

J/mol·K

Ω Parameter

0.4328

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2993

smaller = more stable mixing

VEC

9.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5931

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296611

Reference Citation

The crystal structure and related material properties of Ti2NbCdPt12 were obtained from the Materials Project database (MP-ID: mp-3296611, 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_Ti2NbCdPt12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61470310
_cell_length_b   5.61470349
_cell_length_c   9.09859688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbCdPt12
_chemical_formula_sum   'Ti2 Nb1 Cd1 Pt12'
_cell_volume   248.40405926
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.49503169  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00496831  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.75000000  1.0
  Cd  Cd3  1  0.33333300  0.66666700  0.25000000  1.0
  Pt  Pt4  1  0.50278834  0.49721166  0.50526489  1.0
  Pt  Pt5  1  0.50278834  0.00557667  0.50526489  1.0
  Pt  Pt6  1  0.99442333  0.49721166  0.50526489  1.0
  Pt  Pt7  1  0.50278834  0.49721166  0.99473511  1.0
  Pt  Pt8  1  0.50278834  0.00557667  0.99473511  1.0
  Pt  Pt9  1  0.99442333  0.49721166  0.99473511  1.0
  Pt  Pt10  1  0.83238800  0.66477500  0.25000000  1.0
  Pt  Pt11  1  0.33522500  0.16761200  0.25000000  1.0
  Pt  Pt12  1  0.83238800  0.16761200  0.25000000  1.0
  Pt  Pt13  1  0.16678738  0.33357276  0.75000000  1.0
  Pt  Pt14  1  0.66642724  0.83321262  0.75000000  1.0
  Pt  Pt15  1  0.16678738  0.83321262  0.75000000  1.0

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