YbSm2(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3249914 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

YbSm2(BPt2)3

MP-ID

mp-3249914

Elements

Sites

Density

14.0740

g/cm³

Volume

197.83

Å³

Cell a

5.4114

Cell b

5.4422

Cell c

7.7715

α Angle

90.00

β Angle

90.00

γ Angle

120.19

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
18.86	4.7041	4.4	(0,1,0)
18.97	4.6774	4.2	(1,0,0)
22.09	4.0243	1.2	(0,1,1)
32.92	2.7211	6.6	(1,-2,0)
33.11	2.7056	14.3	(1,1,0)
34.63	2.5905	60.1	(0,0,3)
34.94	2.5682	49.9	(1,-2,1)
35.12	2.5552	100.0	(1,1,1)
39.72	2.2692	1.7	(0,1,3)
39.78	2.2662	1.6	(1,0,3)
40.05	2.2512	2.6	(0,2,1)
40.47	2.2289	38.9	(1,-2,2)
40.63	2.2204	67.9	(1,1,2)
45.06	2.0121	1.7	(0,2,2)
48.52	1.8762	4.2	(1,-2,3)
48.66	1.8711	4.7	(1,1,3)
48.66	1.8711	4.7	(2,-1,3)
51.66	1.7693	1.5	(2,1,0)
52.73	1.7359	1.2	(1,-3,1)
52.95	1.7292	1.6	(1,2,1)
53.09	1.7252	2.0	(2,1,1)
58.36	1.5812	11.1	(1,-2,4)
58.48	1.5781	25.7	(1,1,4)
58.90	1.5680	3.4	(0,3,0)

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Energy Properties

Formation Energy/atom

-1.07843

eV/atom

Energy/atom

-36.65848

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6585

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

1.4361

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

1.7561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4668

smaller = more stable mixing

VEC

7.917

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)

aaahcxos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249914

Reference Citation

The crystal structure and related material properties of YbSm2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3249914, 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_YbSm2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41134565
_cell_length_b   5.44222331
_cell_length_c   7.77147457
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.18893474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm2(BPt2)3
_chemical_formula_sum   'Yb1 Sm2 B3 Pt6'
_cell_volume   197.82707020
_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
  Sm  Sm1  1  0.50000000  0.50000000  0.83822640  1.0
  Sm  Sm2  1  0.50000000  0.00000000  0.49510660  1.0
  B  B3  1  0.50000000  0.50000000  0.32690210  1.0
  B  B4  1  0.50000000  0.00000000  0.00643090  1.0
  B  B5  1  0.00000000  0.50000000  0.66666700  1.0
  Pt  Pt6  1  0.15296099  0.84807916  0.83562644  1.0
  Pt  Pt7  1  0.15296099  0.30488083  0.49770656  1.0
  Pt  Pt8  1  0.70899333  0.85449716  0.16666700  1.0
  Pt  Pt9  1  0.84703901  0.15192084  0.83562644  1.0
  Pt  Pt10  1  0.84703901  0.69511917  0.49770656  1.0
  Pt  Pt11  1  0.29100667  0.14550284  0.16666700  1.0

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