Yb2B(PdPt2)2

高熵材料 HEA

MP-ID: mp-3250337 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Yb2B(PdPt2)2

MP-ID

mp-3250337

Elements

Sites

Density

16.0737

g/cm³

Volume

139.47

Å³

Cell a

5.8027

Cell b

5.8027

Cell c

5.8745

α Angle

59.59

β Angle

59.59

γ Angle

60.47

Space Group

Imm2

Point Group

mm2

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 22)

2θ	d (Å)	I	hkl
18.64	4.7607	9.2	(1,1,1)
21.88	4.0629	1.4	(1,1,0)
36.07	2.4902	3.6	(2,0,1)
37.79	2.3803	100.0	(2,2,2)
37.93	2.3721	99.0	(2,0,0)
43.70	2.0715	68.2	(2,0,2)
44.60	2.0314	32.1	(2,2,0)
48.37	1.8817	1.0	(3,1,1)
48.37	1.8817	1.0	(2,0,-1)
63.33	1.4686	11.3	(2,2,4)
63.70	1.4609	11.1	(2,-2,0)
64.22	1.4504	43.2	(4,2,2)
76.25	1.2487	12.9	(4,2,4)
76.25	1.2487	12.9	(2,0,4)
76.51	1.2451	25.5	(4,0,2)
77.63	1.2299	6.1	(4,4,2)
77.63	1.2299	6.1	(2,2,-2)
77.72	1.2287	12.2	(4,2,0)
80.74	1.1902	5.7	(4,4,4)
80.74	1.1902	5.7	(0,0,4)
81.08	1.1861	5.6	(4,0,0)
81.08	1.1861	5.6	(0,4,0)

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Energy Properties

Formation Energy/atom

-1.07184

eV/atom

Energy/atom

-37.99150

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9915

eV/atom

Volume/atom

15.50

Å³

c/a Ratio

1.0124

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.3529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4724

smaller = more stable mixing

VEC

10.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250337

Reference Citation

The crystal structure and related material properties of Yb2B(PdPt2)2 were obtained from the Materials Project database (MP-ID: mp-3250337, 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_Yb2B(PdPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80271478
_cell_length_b   5.80271462
_cell_length_c   5.87448332
_cell_angle_alpha   59.59000984
_cell_angle_beta   59.59001075
_cell_angle_gamma   60.46750938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2B(PdPt2)2
_chemical_formula_sum   'Yb2 B1 Pd2 Pt4'
_cell_volume   139.47272325
_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  0.24985315  0.24985315  0.24879800  1.0
  Yb  Yb1  1  0.75014685  0.75014685  0.74850429  1.0
  B  B2  1  1.00000000  1.00000000  0.00559414  1.0
  Pd  Pd3  1  0.74479057  0.25520943  0.74336603  1.0
  Pd  Pd4  1  0.25520943  0.74479057  0.74336603  1.0
  Pt  Pt5  1  0.74119458  0.25880542  0.25714268  1.0
  Pt  Pt6  1  0.25880542  0.74119458  0.25714268  1.0
  Pt  Pt7  1  0.74252420  0.74252420  0.25551888  1.0
  Pt  Pt8  1  0.25747580  0.25747580  0.74056729  1.0

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