Yb2Y(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3248691 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Yb2Y(BPt2)3

MP-ID

mp-3248691

Elements

Sites

Density

14.1743

g/cm³

Volume

191.89

Å³

Cell a

5.3944

Cell b

5.3977

Cell c

7.6080

α Angle

90.00

β Angle

90.00

γ Angle

119.98

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
11.63	7.6080	3.0	(0,0,0,1)
18.98	4.6755	1.6	(0,1,-1,0)
18.99	4.6727	18.6	(1,0,-1,0)
22.32	3.9834	2.2	(0,1,-1,1)
22.33	3.9816	1.4	(1,0,-1,1)
22.33	3.9816	1.4	(1,-1,0,1)
30.30	2.9500	1.0	(1,0,-1,2)
33.20	2.6989	7.3	(1,1,-2,0)
33.20	2.6989	7.3	(1,-2,1,0)
33.22	2.6972	13.7	(2,-1,-1,0)
35.29	2.5436	70.2	(1,1,-2,1)
35.29	2.5436	70.2	(1,-2,1,1)
35.31	2.5422	65.5	(2,-1,-1,1)
35.40	2.5360	80.2	(0,0,0,3)
40.36	2.2346	4.6	(0,2,-2,1)
40.39	2.2334	1.6	(2,0,-2,1)
40.39	2.2334	1.6	(2,-2,0,1)
40.47	2.2289	6.7	(1,0,-1,3)
41.00	2.2011	100.0	(1,1,-2,2)
41.02	2.2002	45.1	(2,-1,-1,2)
45.54	1.9917	2.8	(0,2,-2,2)
45.57	1.9908	1.2	(2,0,-2,2)
45.57	1.9908	1.2	(2,-2,0,2)
49.31	1.8481	4.5	(1,1,-2,3)

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Energy Properties

Formation Energy/atom

-1.10216

eV/atom

Energy/atom

-36.46364

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4636

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

1.4104

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

0.7410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4702

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248691

Reference Citation

The crystal structure and related material properties of Yb2Y(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3248691, 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_Yb2Y(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39440175
_cell_length_b   5.39771683
_cell_length_c   7.60797022
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97967363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Y(BPt2)3
_chemical_formula_sum   'Yb2 Y1 B3 Pt6'
_cell_volume   191.88531410
_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  0.83712075  1.0
  Yb  Yb1  1  0.00000000  0.50000000  0.16287925  1.0
  Y  Y2  1  0.50000000  0.00000000  0.50000000  1.0
  B  B3  1  0.50000000  0.50000000  0.33005892  1.0
  B  B4  1  0.50000000  0.00000000  0.00000000  1.0
  B  B5  1  0.00000000  0.50000000  0.66994108  1.0
  Pt  Pt6  1  0.14972477  0.85701062  0.83258338  1.0
  Pt  Pt7  1  0.14972760  0.29945621  0.50000000  1.0
  Pt  Pt8  1  0.70728585  0.85701062  0.16741662  1.0
  Pt  Pt9  1  0.85027523  0.14298938  0.83258338  1.0
  Pt  Pt10  1  0.85027240  0.70054379  0.50000000  1.0
  Pt  Pt11  1  0.29271415  0.14298938  0.16741662  1.0

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