YbHo2(BPt2)3

高熵材料 HEA

MP-ID: mp-3250250 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

YbHo2(BPt2)3

MP-ID

mp-3250250

Elements

Sites

Density

14.7293

g/cm³

Volume

192.31

Å³

Cell a

5.3355

Cell b

5.3355

Cell c

7.7828

α Angle

90.00

β Angle

90.00

γ Angle

119.77

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
19.16	4.6312	2.4	(0,1,-1,0)
19.16	4.6312	2.4	(1,0,-1,0)
19.23	4.6154	2.7	(1,-1,0,0)
33.48	2.6769	6.7	(1,1,-2,0)
33.59	2.6677	7.1	(1,-2,1,0)
33.59	2.6677	7.1	(2,-1,-1,0)
34.57	2.5943	62.8	(0,0,0,3)
35.46	2.5313	50.3	(1,1,-2,1)
35.57	2.5236	100.0	(2,-1,-1,1)
39.86	2.2615	1.1	(1,-1,0,3)
40.65	2.2194	1.3	(0,2,-2,1)
40.65	2.2194	1.3	(2,0,-2,1)
40.92	2.2055	36.8	(1,1,-2,2)
41.02	2.2003	71.1	(2,-1,-1,2)
48.89	1.8630	4.4	(1,1,-2,3)
48.98	1.8599	4.7	(1,-2,1,3)
48.98	1.8599	4.7	(2,-1,-1,3)
53.62	1.7094	1.4	(2,1,-3,1)
57.91	1.5925	1.1	(3,-2,-1,2)
58.66	1.5739	12.4	(1,1,-2,4)
58.73	1.5720	25.4	(2,-1,-1,4)
59.92	1.5437	1.7	(0,3,-3,0)
59.92	1.5437	1.7	(3,0,-3,0)
60.15	1.5385	1.9	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-1.11713

eV/atom

Energy/atom

-37.22191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2219

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

1.4587

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

1.8153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4506

smaller = more stable mixing

VEC

8.750

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)

aaahcybq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250250

Reference Citation

The crystal structure and related material properties of YbHo2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3250250, 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_YbHo2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33549006
_cell_length_b   5.33549098
_cell_length_c   7.78281107
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.77320550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHo2(BPt2)3
_chemical_formula_sum   'Yb1 Ho2 B3 Pt6'
_cell_volume   192.31085627
_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  0.83333300  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.50308940  1.0
  Ho  Ho2  1  0.00000000  0.50000000  0.16357760  1.0
  B  B3  1  0.50000000  0.50000000  0.33333300  1.0
  B  B4  1  0.50000000  0.00000000  0.99684032  1.0
  B  B5  1  0.00000000  0.50000000  0.66982668  1.0
  Pt  Pt6  1  0.14773999  0.85226001  0.83333300  1.0
  Pt  Pt7  1  0.14814016  0.30181967  0.49953852  1.0
  Pt  Pt8  1  0.69818033  0.85185984  0.16712848  1.0
  Pt  Pt9  1  0.85226001  0.14773999  0.83333300  1.0
  Pt  Pt10  1  0.85185984  0.69818033  0.49953852  1.0
  Pt  Pt11  1  0.30181967  0.14814016  0.16712848  1.0

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