RbBa(BPt4)2

高熵材料 HEA

MP-ID: mp-3293717 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

RbBa(BPt4)2

MP-ID

mp-3293717

Elements

Sites

Density

14.4886

g/cm³

Volume

206.88

Å³

Cell a

5.6934

Cell b

5.6934

Cell c

7.3698

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.99	4.9306	55.3	(1,0,-1,0)
24.15	3.6849	5.0	(0,0,0,2)
30.28	2.9517	23.9	(1,0,-1,2)
31.43	2.8467	6.1	(2,-1,-1,0)
33.75	2.6555	52.4	(2,-1,-1,1)
36.45	2.4653	100.0	(2,0,-2,0)
36.58	2.4566	47.1	(0,0,0,3)
38.51	2.3380	34.7	(2,0,-2,1)
40.02	2.2528	94.6	(2,-1,-1,2)
41.05	2.1988	23.1	(1,0,-1,3)
44.20	2.0490	44.0	(2,0,-2,2)
44.20	2.0490	22.0	(0,2,-2,2)
48.87	1.8636	4.4	(3,-1,-2,0)
48.87	1.8636	4.4	(2,-3,1,0)
49.47	1.8425	7.4	(0,0,0,4)
52.59	1.7401	37.0	(2,0,-2,3)
55.24	1.6630	8.8	(3,-1,-2,2)
57.45	1.6041	4.0	(3,0,-3,1)
57.45	1.6041	7.9	(3,-3,0,1)
59.79	1.5467	6.7	(2,-1,-1,4)
59.79	1.5467	3.4	(1,-2,1,4)
61.81	1.5010	17.7	(3,0,-3,2)
61.81	1.5010	8.8	(0,3,-3,2)
62.56	1.4847	13.6	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.45563

eV/atom

Energy/atom

-39.37437

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3744

eV/atom

Volume/atom

17.24

Å³

c/a Ratio

1.2945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.5680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5208

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293717

Reference Citation

The crystal structure and related material properties of RbBa(BPt4)2 were obtained from the Materials Project database (MP-ID: mp-3293717, 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_RbBa(BPt4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69335859
_cell_length_b   5.69335788
_cell_length_c   7.36978676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBa(BPt4)2
_chemical_formula_sum   'Rb1 Ba1 B2 Pt8'
_cell_volume   206.88194177
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.00000000  1.0
  B  B3  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt4  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt5  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt6  1  0.50000000  0.00000000  0.19565686  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.80434314  1.0
  Pt  Pt8  1  0.00000000  0.50000000  0.19565686  1.0
  Pt  Pt9  1  0.00000000  0.50000000  0.80434314  1.0
  Pt  Pt10  1  0.50000000  0.50000000  0.19565686  1.0
  Pt  Pt11  1  0.50000000  0.50000000  0.80434314  1.0

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