Yb2Tm(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3252376 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Yb2Tm(BPt2)3

MP-ID

mp-3252376

Elements

Sites

Density

14.9892

g/cm³

Volume

190.32

Å³

Cell a

5.3611

Cell b

5.3822

Cell c

7.6062

α Angle

90.00

β Angle

90.00

γ Angle

119.87

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
19.02	4.6672	3.6	(0,1,0)
19.09	4.6489	5.5	(1,0,0)
33.29	2.6911	6.7	(1,1,0)
33.29	2.6911	6.7	(1,-2,0)
33.43	2.6805	7.0	(2,-1,0)
35.38	2.5370	100.0	(1,1,1)
35.40	2.5354	58.7	(0,0,3)
35.51	2.5281	49.3	(2,-1,1)
40.43	2.2310	2.0	(0,2,1)
40.49	2.2279	1.3	(0,1,3)
40.53	2.2259	2.2	(1,0,3)
40.58	2.2230	2.4	(2,0,1)
41.09	2.1968	69.5	(1,1,2)
41.20	2.1910	35.8	(2,-1,2)
45.61	1.9890	1.1	(0,2,2)
45.75	1.9833	1.0	(2,0,2)
45.75	1.9833	1.0	(2,-2,2)
49.39	1.8454	8.4	(1,1,3)
49.48	1.8420	4.4	(2,-1,3)
51.86	1.7631	1.1	(1,2,0)
52.11	1.7552	1.2	(3,-1,0)
53.34	1.7175	2.3	(1,2,1)
53.59	1.7102	1.5	(3,-1,1)
57.63	1.5995	1.4	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.10824

eV/atom

Energy/atom

-37.70367

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7037

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

1.4188

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

1.7732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4664

smaller = more stable mixing

VEC

9.167

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)

aaahdbfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252376

Reference Citation

The crystal structure and related material properties of Yb2Tm(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3252376, 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_Yb2Tm(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36108478
_cell_length_b   5.38223086
_cell_length_c   7.60622864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.87011300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Tm(BPt2)3
_chemical_formula_sum   'Yb2 Tm1 B3 Pt6'
_cell_volume   190.31890689
_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
  Yb  Yb0  1  0.50000000  0.50000000  0.83674168  1.0
  Yb  Yb1  1  0.00000000  0.50000000  0.16325832  1.0
  Tm  Tm2  1  0.50000000  0.00000000  0.50000000  1.0
  B  B3  1  0.50000000  0.50000000  0.33099100  1.0
  B  B4  1  0.50000000  0.00000000  0.00000000  1.0
  B  B5  1  0.00000000  0.50000000  0.66900900  1.0
  Pt  Pt6  1  0.15266185  0.85902921  0.83046606  1.0
  Pt  Pt7  1  0.14866866  0.29733532  0.50000000  1.0
  Pt  Pt8  1  0.70636836  0.85902921  0.16953394  1.0
  Pt  Pt9  1  0.84733815  0.14097079  0.83046606  1.0
  Pt  Pt10  1  0.85133134  0.70266468  0.50000000  1.0
  Pt  Pt11  1  0.29363164  0.14097079  0.16953394  1.0

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