YbTm2(BPt2)3

高熵材料 HEA

MP-ID: mp-3251054 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

YbTm2(BPt2)3

MP-ID

mp-3251054

Elements

Sites

Density

14.9325

g/cm³

Volume

190.58

Å³

Cell a

5.3115

Cell b

5.3291

Cell c

7.7834

α Angle

90.00

β Angle

90.00

γ Angle

120.11

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
19.25	4.6100	5.0	(0,1,0)
19.32	4.5948	2.1	(1,0,0)
33.64	2.6646	6.9	(1,-2,0)
33.75	2.6557	14.1	(1,1,0)
34.57	2.5945	63.6	(0,0,3)
35.61	2.5209	50.5	(1,-2,1)
35.72	2.5134	100.0	(1,1,1)
39.87	2.2610	2.0	(0,1,3)
40.83	2.2101	2.5	(0,2,1)
41.05	2.1986	36.1	(1,-2,2)
41.15	2.1936	72.1	(1,1,2)
45.75	1.9833	1.7	(0,2,2)
49.00	1.8589	4.5	(1,-2,3)
49.09	1.8558	9.4	(1,1,3)
52.47	1.7441	1.1	(1,-3,0)
52.68	1.7375	1.2	(2,1,0)
53.87	1.7019	1.4	(1,-3,1)
58.07	1.5884	1.0	(1,2,2)
58.76	1.5714	12.8	(1,-2,4)
58.83	1.5696	25.3	(1,1,4)
60.22	1.5367	3.3	(0,3,0)
60.44	1.5316	1.9	(3,0,0)
61.51	1.5076	18.4	(0,3,1)
61.73	1.5028	9.0	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.12070

eV/atom

Energy/atom

-37.59877

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.5988

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

1.4654

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

1.8281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4454

smaller = more stable mixing

VEC

9.083

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)

aaahczgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251054

Reference Citation

The crystal structure and related material properties of YbTm2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3251054, 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_YbTm2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31147479
_cell_length_b   5.32910140
_cell_length_c   7.78340732
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.10983739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTm2(BPt2)3
_chemical_formula_sum   'Yb1 Tm2 B3 Pt6'
_cell_volume   190.58458008
_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
  Tm  Tm1  1  0.50000000  0.50000000  0.83584621  1.0
  Tm  Tm2  1  0.50000000  0.00000000  0.49748679  1.0
  B  B3  1  0.50000000  0.50000000  0.33085667  1.0
  B  B4  1  0.50000000  0.00000000  0.00247633  1.0
  B  B5  1  0.00000000  0.50000000  0.66666700  1.0
  Pt  Pt6  1  0.15433803  0.85306014  0.83200023  1.0
  Pt  Pt7  1  0.15433803  0.30127689  0.50133277  1.0
  Pt  Pt8  1  0.70319287  0.85159544  0.16666700  1.0
  Pt  Pt9  1  0.84566197  0.14693986  0.83200023  1.0
  Pt  Pt10  1  0.84566197  0.69872311  0.50133277  1.0
  Pt  Pt11  1  0.29680713  0.14840456  0.16666700  1.0

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