YbY2(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3252232 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

YbY2(BPt2)3

MP-ID

mp-3252232

Elements

Sites

Density

13.3154

g/cm³

Volume

193.77

Å³

Cell a

5.3549

Cell b

5.3655

Cell c

7.7927

α Angle

90.00

β Angle

90.00

γ Angle

120.07

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
11.36	7.7927	2.7	(0,0,1)
19.11	4.6436	2.9	(0,1,0)
19.11	4.6436	2.9	(1,-1,0)
19.15	4.6344	11.8	(1,0,0)
22.29	3.9891	8.9	(0,1,1)
22.32	3.9832	1.2	(1,0,1)
29.94	2.9848	3.0	(0,1,2)
33.40	2.6828	4.3	(1,-2,0)
33.47	2.6774	17.4	(1,1,0)
34.53	2.5976	64.0	(0,0,3)
35.39	2.5367	53.8	(1,-2,1)
35.45	2.5321	100.0	(1,1,1)
39.76	2.2670	2.3	(0,1,3)
39.78	2.2659	4.4	(1,0,3)
40.54	2.2251	4.6	(0,2,1)
40.84	2.2096	39.8	(1,-2,2)
40.90	2.2067	71.0	(1,1,2)
45.48	1.9945	3.2	(0,2,2)
48.80	1.8662	2.7	(1,-2,3)
48.85	1.8643	11.5	(1,1,3)
52.08	1.7561	1.1	(1,-3,0)
52.89	1.7311	1.4	(0,2,3)
52.95	1.7292	1.2	(2,0,3)
53.49	1.7132	2.2	(1,-3,1)

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Energy Properties

Formation Energy/atom

-1.10895

eV/atom

Energy/atom

-35.11911

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1191

eV/atom

Volume/atom

16.15

Å³

c/a Ratio

1.4553

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

0.4826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4533

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdazw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252232

Reference Citation

The crystal structure and related material properties of YbY2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3252232, 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_YbY2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35485507
_cell_length_b   5.36553303
_cell_length_c   7.79266033
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06598162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY2(BPt2)3
_chemical_formula_sum   'Yb1 Y2 B3 Pt6'
_cell_volume   193.77057857
_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  0.00000000  0.50000000  0.16666700  1.0
  Y  Y1  1  0.50000000  0.50000000  0.83651182  1.0
  Y  Y2  1  0.50000000  0.00000000  0.49682118  1.0
  B  B3  1  0.50000000  0.50000000  0.32982620  1.0
  B  B4  1  0.50000000  0.00000000  0.00350680  1.0
  B  B5  1  0.00000000  0.50000000  0.66666700  1.0
  Pt  Pt6  1  0.15302135  0.85051230  0.83378829  1.0
  Pt  Pt7  1  0.15302135  0.30250905  0.49954471  1.0
  Pt  Pt8  1  0.70537170  0.85268635  0.16666700  1.0
  Pt  Pt9  1  0.84697865  0.14948770  0.83378829  1.0
  Pt  Pt10  1  0.84697865  0.69749095  0.49954471  1.0
  Pt  Pt11  1  0.29462830  0.14731365  0.16666700  1.0

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