Yb2Ho(BPt2)3

高熵材料 HEA

MP-ID: mp-3251049 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Yb2Ho(BPt2)3

MP-ID

mp-3251049

Elements

Sites

Density

14.8852

g/cm³

Volume

191.20

Å³

Cell a

5.3785

Cell b

5.3918

Cell c

7.6071

α Angle

90.00

β Angle

90.00

γ Angle

119.92

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
18.99	4.6732	3.2	(0,1,0)
19.04	4.6617	6.1	(1,-1,0)
33.23	2.6959	13.2	(1,-2,0)
33.32	2.6892	7.1	(2,-1,0)
35.32	2.5410	100.0	(1,-2,1)
35.40	2.5357	58.6	(0,0,3)
35.40	2.5355	49.7	(2,-1,1)
40.38	2.2336	1.9	(0,2,1)
40.47	2.2288	1.2	(0,1,3)
40.48	2.2286	2.5	(2,-2,1)
40.50	2.2275	2.3	(1,-1,3)
41.04	2.1994	70.3	(1,-2,2)
41.11	2.1958	35.1	(2,-1,2)
45.56	1.9909	1.1	(0,2,2)
45.65	1.9874	2.0	(2,-2,2)
49.34	1.8470	8.3	(1,-2,3)
49.40	1.8449	4.5	(2,-1,3)
51.78	1.7657	1.0	(1,-3,0)
51.83	1.7638	1.8	(2,-3,0)
51.93	1.7607	1.3	(3,-2,0)
53.26	1.7200	2.1	(1,-3,1)
53.32	1.7182	1.5	(2,-3,1)
53.41	1.7154	1.6	(3,-2,1)
57.55	1.6015	1.3	(1,-3,2)

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Energy Properties

Formation Energy/atom

-1.10656

eV/atom

Energy/atom

-37.51535

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.5154

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.4144

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

1.7668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4689

smaller = more stable mixing

VEC

9.000

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)

aaahczgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251049

Reference Citation

The crystal structure and related material properties of Yb2Ho(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3251049, 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_Yb2Ho(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37844731
_cell_length_b   5.39174858
_cell_length_c   7.60710949
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.91842687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Ho(BPt2)3
_chemical_formula_sum   'Yb2 Ho1 B3 Pt6'
_cell_volume   191.20235909
_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  0.83698704  1.0
  Yb  Yb1  1  0.00000000  0.50000000  0.16301296  1.0
  Ho  Ho2  1  0.50000000  0.00000000  0.50000000  1.0
  B  B3  1  0.50000000  0.50000000  0.33054646  1.0
  B  B4  1  0.50000000  0.00000000  0.00000000  1.0
  B  B5  1  0.00000000  0.50000000  0.66945354  1.0
  Pt  Pt6  1  0.15117764  0.85800730  0.83152739  1.0
  Pt  Pt7  1  0.14919524  0.29839147  0.50000000  1.0
  Pt  Pt8  1  0.70682966  0.85800730  0.16847261  1.0
  Pt  Pt9  1  0.84882236  0.14199270  0.83152739  1.0
  Pt  Pt10  1  0.85080476  0.70160853  0.50000000  1.0
  Pt  Pt11  1  0.29317034  0.14199270  0.16847261  1.0

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