Tb2Yb(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3247907 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Tb2Yb(BPt2)3

MP-ID

mp-3247907

Elements

Sites

Density

14.4923

g/cm³

Volume

194.08

Å³

Cell a

5.3591

Cell b

5.3591

Cell c

7.7847

α Angle

90.00

β Angle

90.00

γ Angle

119.76

Space Group

C222

Point Group

222

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
19.08	4.6521	4.8	(1,0,-1,0)
19.15	4.6355	3.2	(1,-1,0,0)
33.32	2.6891	6.6	(1,1,-2,0)
33.44	2.6795	14.2	(2,-1,-1,0)
34.57	2.5949	62.1	(0,0,0,3)
35.31	2.5417	50.2	(1,1,-2,1)
35.43	2.5336	100.0	(2,-1,-1,1)
39.78	2.2662	1.9	(1,0,-1,3)
39.81	2.2643	1.3	(1,-1,0,3)
40.47	2.2287	2.6	(2,0,-2,1)
40.78	2.2125	37.4	(1,1,-2,2)
40.89	2.2071	70.2	(2,-1,-1,2)
45.42	1.9967	1.7	(2,0,-2,2)
48.77	1.8673	4.3	(1,1,-2,3)
48.86	1.8641	9.4	(2,-1,-1,3)
52.18	1.7530	1.3	(3,-2,-1,0)
53.36	1.7168	1.3	(2,1,-3,1)
53.51	1.7126	1.6	(3,-1,-2,1)
53.59	1.7101	1.6	(3,-2,-1,1)
57.59	1.6004	1.0	(3,-1,-2,2)
58.55	1.5766	12.1	(1,1,-2,4)
58.63	1.5747	12.8	(1,-2,1,4)
58.63	1.5747	12.8	(2,-1,-1,4)
59.62	1.5507	3.4	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.11287

eV/atom

Energy/atom

-36.94183

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9418

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

1.4526

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

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.7993

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4863

smaller = more stable mixing

VEC

8.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.917

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcupn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247907

Reference Citation

The crystal structure and related material properties of Tb2Yb(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3247907, 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_Tb2Yb(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35905821
_cell_length_b   5.35905866
_cell_length_c   7.78473736
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.76328455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Yb(BPt2)3
_chemical_formula_sum   'Tb2 Yb1 B3 Pt6'
_cell_volume   194.08079900
_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
  Tb  Tb0  1  0.50000000  0.00000000  0.50365561  1.0
  Tb  Tb1  1  0.00000000  0.50000000  0.16301139  1.0
  Yb  Yb2  1  0.50000000  0.50000000  0.83333300  1.0
  B  B3  1  0.50000000  0.50000000  0.33333300  1.0
  B  B4  1  0.50000000  0.00000000  0.99602656  1.0
  B  B5  1  0.00000000  0.50000000  0.67064044  1.0
  Pt  Pt6  1  0.14709600  0.85290400  0.83333300  1.0
  Pt  Pt7  1  0.14930806  0.30257227  0.50033258  1.0
  Pt  Pt8  1  0.69742773  0.85069194  0.16633442  1.0
  Pt  Pt9  1  0.85290400  0.14709600  0.83333300  1.0
  Pt  Pt10  1  0.85069194  0.69742773  0.50033258  1.0
  Pt  Pt11  1  0.30257227  0.14930806  0.16633442  1.0

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