Yb(PPt2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293466 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Yb(PPt2)2

MP-ID

mp-3293466

Elements

Sites

Density

14.6416

g/cm³

Volume

460.60

Å³

Cell a

4.0653

Cell b

7.2858

Cell c

15.5511

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.38	7.7755	13.4	(0,0,2)
16.68	5.3166	15.2	(0,1,2)
24.43	3.6429	1.3	(0,2,0)
25.11	3.5469	2.7	(0,2,1)
25.74	3.4610	4.6	(1,1,1)
25.98	3.4300	8.0	(0,1,4)
27.62	3.2294	9.3	(1,1,2)
27.89	3.1989	2.1	(1,0,3)
29.98	2.9805	3.2	(0,2,3)
30.52	2.9290	12.1	(1,1,3)
31.27	2.8605	19.4	(0,1,5)
33.02	2.7130	1.6	(1,2,0)
33.53	2.6726	87.6	(1,2,1)
33.72	2.6583	7.4	(0,2,4)
34.20	2.6215	100.0	(1,1,4)
34.61	2.5918	18.7	(0,0,6)
35.03	2.5616	36.6	(1,2,2)
36.37	2.4702	26.9	(1,0,5)
36.81	2.4419	11.4	(0,1,6)
37.41	2.4037	18.2	(1,2,3)
37.48	2.3995	4.5	(0,3,1)
38.04	2.3654	2.2	(0,2,5)
38.48	2.3394	61.3	(1,1,5)
38.85	2.3182	5.2	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.94360

eV/atom

Energy/atom

-38.15566

eV/atom

Energy above Hull

0.0715

eV/atom

Uncorrected Energy

-38.1557

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

3.8254

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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 · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.5418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4043

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293466

Reference Citation

The crystal structure and related material properties of Yb(PPt2)2 were obtained from the Materials Project database (MP-ID: mp-3293466, 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_Yb(PPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06525992
_cell_length_b   7.28580287
_cell_length_c   15.55106113
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(PPt2)2
_chemical_formula_sum   'Yb4 P8 Pt16'
_cell_volume   460.60194041
_cell_formula_units_Z   4
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  0.25000000  0.84671380  0.18315515  1.0
  Yb  Yb1  1  0.75000000  0.15328620  0.81684485  1.0
  Yb  Yb2  1  0.25000000  0.34671380  0.31684485  1.0
  Yb  Yb3  1  0.75000000  0.65328620  0.68315515  1.0
  P  P4  1  0.25000000  0.32380993  0.69683473  1.0
  P  P5  1  0.25000000  0.79010775  0.56039017  1.0
  P  P6  1  0.75000000  0.20989225  0.43960983  1.0
  P  P7  1  0.75000000  0.17619007  0.19683473  1.0
  P  P8  1  0.25000000  0.82380993  0.80316527  1.0
  P  P9  1  0.25000000  0.29010775  0.93960983  1.0
  P  P10  1  0.75000000  0.70989225  0.06039017  1.0
  P  P11  1  0.75000000  0.67619007  0.30316527  1.0
  Pt  Pt12  1  0.25000000  0.99116731  0.68024835  1.0
  Pt  Pt13  1  0.25000000  0.49116731  0.81975165  1.0
  Pt  Pt14  1  0.75000000  0.37198309  0.00367435  1.0
  Pt  Pt15  1  0.75000000  0.75583288  0.87302816  1.0
  Pt  Pt16  1  0.75000000  0.52555197  0.44111911  1.0
  Pt  Pt17  1  0.75000000  0.25583288  0.62697184  1.0
  Pt  Pt18  1  0.75000000  0.50883269  0.18024835  1.0
  Pt  Pt19  1  0.75000000  0.02555197  0.05888089  1.0
  Pt  Pt20  1  0.25000000  0.74416712  0.37302816  1.0
  Pt  Pt21  1  0.25000000  0.24416712  0.12697184  1.0
  Pt  Pt22  1  0.25000000  0.97444803  0.94111911  1.0
  Pt  Pt23  1  0.25000000  0.12801691  0.50367435  1.0
  Pt  Pt24  1  0.75000000  0.87198309  0.49632565  1.0
  Pt  Pt25  1  0.75000000  0.00883269  0.31975165  1.0
  Pt  Pt26  1  0.25000000  0.62801691  0.99632565  1.0
  Pt  Pt27  1  0.25000000  0.47444803  0.55888089  1.0

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