YbEr2(BPt2)3

高熵材料 HEA

MP-ID: mp-3250288 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

YbEr2(BPt2)3

MP-ID

mp-3250288

Elements

Sites

Density

14.8424

g/cm³

Volume

191.37

Å³

Cell a

5.3231

Cell b

5.3416

Cell c

7.7805

α Angle

90.00

β Angle

90.00

γ Angle

120.12

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
19.21	4.6206	4.9	(0,1,0)
19.28	4.6046	2.4	(1,0,0)
33.55	2.6708	6.8	(1,-2,0)
33.67	2.6615	7.0	(1,1,0)
33.67	2.6615	7.0	(2,-1,0)
34.59	2.5935	63.2	(0,0,3)
35.54	2.5261	50.5	(1,-2,1)
35.65	2.5183	100.0	(1,1,1)
39.86	2.2616	2.0	(0,1,3)
40.74	2.2147	1.3	(0,2,1)
40.74	2.2147	1.3	(2,-2,1)
40.99	2.2018	36.4	(1,-2,2)
41.09	2.1966	35.8	(1,1,2)
41.09	2.1966	35.8	(2,-1,2)
45.67	1.9864	1.7	(0,2,2)
48.96	1.8606	4.5	(1,-2,3)
49.04	1.8575	9.4	(1,1,3)
52.33	1.7482	1.0	(1,-3,0)
58.03	1.5893	1.0	(2,1,2)
58.72	1.5723	12.7	(1,-2,4)
58.80	1.5704	25.3	(1,1,4)
60.07	1.5402	1.7	(0,3,0)
60.07	1.5402	1.7	(3,-3,0)
60.30	1.5349	1.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.11806

eV/atom

Energy/atom

-37.39686

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3969

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.4617

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

1.8256

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4480

smaller = more stable mixing

VEC

8.917

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)

aaahcydc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250288

Reference Citation

The crystal structure and related material properties of YbEr2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3250288, 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_YbEr2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32308493
_cell_length_b   5.34161808
_cell_length_c   7.78046026
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11523033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbEr2(BPt2)3
_chemical_formula_sum   'Yb1 Er2 B3 Pt6'
_cell_volume   191.36684719
_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
  Er  Er1  1  0.50000000  0.50000000  0.83615574  1.0
  Er  Er2  1  0.50000000  0.00000000  0.49717726  1.0
  B  B3  1  0.50000000  0.50000000  0.33045368  1.0
  B  B4  1  0.50000000  0.00000000  0.00287932  1.0
  B  B5  1  0.00000000  0.50000000  0.66666700  1.0
  Pt  Pt6  1  0.15400602  0.85252184  0.83234521  1.0
  Pt  Pt7  1  0.15400602  0.30148418  0.50098779  1.0
  Pt  Pt8  1  0.70395347  0.85197624  0.16666700  1.0
  Pt  Pt9  1  0.84599398  0.14747816  0.83234521  1.0
  Pt  Pt10  1  0.84599398  0.69851582  0.50098779  1.0
  Pt  Pt11  1  0.29604653  0.14802376  0.16666700  1.0

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