TbInPt2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1092248 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TbInPt2

MP-ID

mp-1092248

Elements

Sites

Density

13.5966

g/cm³

Volume

162.17

Å³

Cell a

4.5523

Cell b

4.5523

Cell c

9.0357

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
19.65	4.5179	5.4	(0,0,0,2)
22.55	3.9424	6.6	(1,-1,0,0)
22.55	3.9424	13.2	(1,0,-1,0)
24.64	3.6135	2.5	(1,0,-1,1)
30.08	2.9705	11.6	(1,0,-1,2)
37.58	2.3934	100.0	(1,0,-1,3)
39.59	2.2762	57.9	(2,-1,-1,0)
39.59	2.2762	28.9	(1,1,-2,0)
44.57	2.0328	3.9	(2,-1,-1,2)
46.04	1.9712	3.2	(2,0,-2,0)
46.32	1.9600	2.3	(1,-1,0,4)
46.32	1.9600	4.6	(1,0,-1,4)
50.52	1.8067	1.8	(2,0,-2,2)
55.73	1.6494	10.8	(2,-2,0,3)
55.73	1.6494	21.6	(2,0,-2,3)
61.58	1.5060	3.1	(0,0,0,6)
62.54	1.4852	1.9	(2,0,-2,4)
66.46	1.4068	12.4	(1,0,-1,6)
70.51	1.3356	21.5	(3,-1,-2,3)
70.51	1.3356	10.8	(2,1,-3,3)
71.84	1.3141	5.0	(3,-3,0,0)
71.84	1.3141	10.1	(3,0,-3,0)
75.73	1.2560	6.9	(2,-1,-1,6)
75.73	1.2560	3.5	(1,1,-2,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.09430

eV/atom

Energy/atom

-40.28941

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2894

eV/atom

Volume/atom

20.27

Å³

c/a Ratio

1.9849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.0399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.483%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4839

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmkik aaadstim aaaemdzw aaaeutab aaafihyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1092248

Reference Citation

The crystal structure and related material properties of TbInPt2 were obtained from the Materials Project database (MP-ID: mp-1092248, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbInPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55232924
_cell_length_b   4.55232924
_cell_length_c   9.03571170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbInPt2
_chemical_formula_sum   'Tb2 In2 Pt4'
_cell_volume   162.16617431
_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
  Tb  Tb0  1  0.33333300  0.66666700  0.25000000  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.75000000  1.0
  In  In2  1  0.00000000  -0.00000000  0.50000000  1.0
  In  In3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt4  1  0.33333300  0.66666700  0.90867598  1.0
  Pt  Pt5  1  0.66666700  0.33333300  0.09132402  1.0
  Pt  Pt6  1  0.66666700  0.33333300  0.40867598  1.0
  Pt  Pt7  1  0.33333300  0.66666700  0.59132402  1.0

Get direct link