Ba5Pt2O9F

高熵材料 HEA

MP-ID: mp-3293628 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Ba5Pt2O9F

MP-ID

mp-3293628

Elements

Sites

Density

7.2640

g/cm³

Volume

566.83

Å³

Cell a

6.0550

Cell b

6.0550

Cell c

17.9376

α Angle

90.00

β Angle

90.00

γ Angle

120.47

Space Group

Cmc2_1

Point Group

mm2

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
9.86	8.9688	14.4	(0,0,0,2)
16.87	5.2561	3.9	(1,-1,0,0)
16.99	5.2189	7.3	(1,0,-1,0)
17.58	5.0440	11.6	(1,-1,0,1)
17.70	5.0111	22.8	(1,0,-1,1)
26.12	3.4115	14.3	(1,-1,0,4)
26.20	3.4013	26.9	(1,0,-1,4)
29.51	3.0274	100.0	(2,-1,-1,0)
29.72	3.0061	50.5	(1,1,-2,0)
29.89	2.9896	12.6	(0,0,0,6)
30.16	2.9631	18.9	(1,-1,0,5)
30.23	2.9564	38.2	(1,0,-1,5)
31.18	2.8684	2.5	(2,-1,-1,2)
34.74	2.5823	1.8	(2,0,-2,1)
39.11	2.3034	3.4	(1,-1,0,7)
39.16	2.3002	6.8	(1,0,-1,7)
39.75	2.2674	10.0	(2,-2,0,4)
39.97	2.2554	19.5	(2,0,-2,4)
40.22	2.2422	2.9	(0,0,0,8)
42.50	2.1272	14.6	(1,-2,1,6)
42.50	2.1272	14.6	(2,-1,-1,6)
42.65	2.1201	9.5	(2,-2,0,5)
42.65	2.1198	15.0	(1,1,-2,6)
42.85	2.1103	18.2	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-2.21149

eV/atom

Energy/atom

-19.40868

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4087

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

2.9625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1151

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2707

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

60.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1651

smaller = more stable mixing

VEC

4.176

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8044

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293628

Reference Citation

The crystal structure and related material properties of Ba5Pt2O9F were obtained from the Materials Project database (MP-ID: mp-3293628, 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_Ba5Pt2O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05497104
_cell_length_b   6.05497134
_cell_length_c   17.93756948
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.46671730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Pt2O9F
_chemical_formula_sum   'Ba10 Pt4 O18 F2'
_cell_volume   566.83499054
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.16794701  0.83205299  0.01173555  1.0
  Ba  Ba1  1  0.83205299  0.16794701  0.51173555  1.0
  Ba  Ba2  1  0.83216690  0.16783310  0.74575760  1.0
  Ba  Ba3  1  0.16783310  0.83216690  0.24575760  1.0
  Ba  Ba4  1  0.50194305  0.49805695  0.35692256  1.0
  Ba  Ba5  1  0.49805695  0.50194305  0.85692256  1.0
  Ba  Ba6  1  0.50050875  0.49949125  0.63502797  1.0
  Ba  Ba7  1  0.83430647  0.16569353  0.98075337  1.0
  Ba  Ba8  1  0.49949125  0.50050875  0.13502797  1.0
  Ba  Ba9  1  0.16569353  0.83430647  0.48075337  1.0
  Pt  Pt10  1  0.17088628  0.82911372  0.66988923  1.0
  Pt  Pt11  1  0.16148179  0.83851821  0.82261061  1.0
  Pt  Pt12  1  0.82911372  0.17088628  0.16988923  1.0
  Pt  Pt13  1  0.83851821  0.16148179  0.32261061  1.0
  O  O14  1  0.47171324  0.00980461  0.88464066  1.0
  O  O15  1  0.00432616  0.99567384  0.88340364  1.0
  O  O16  1  0.68493541  0.31506459  0.24844379  1.0
  O  O17  1  0.31436488  0.13268955  0.74512469  1.0
  O  O18  1  0.00980461  0.47171324  0.38464066  1.0
  O  O19  1  0.99019539  0.52828676  0.88464066  1.0
  O  O20  1  0.02826914  0.51487334  0.60922681  1.0
  O  O21  1  0.01785454  0.98214546  0.60572777  1.0
  O  O22  1  0.51487334  0.02826914  0.10922681  1.0
  O  O23  1  0.86731045  0.68563512  0.74512469  1.0
  O  O24  1  0.68563512  0.86731045  0.24512469  1.0
  O  O25  1  0.13268955  0.31436488  0.24512469  1.0
  O  O26  1  0.99567384  0.00432616  0.38340364  1.0
  O  O27  1  0.31506459  0.68493541  0.74844379  1.0
  O  O28  1  0.48512666  0.97173086  0.60922681  1.0
  O  O29  1  0.97173086  0.48512666  0.10922681  1.0
  O  O30  1  0.52828676  0.99019539  0.38464066  1.0
  O  O31  1  0.98214546  0.01785454  0.10572777  1.0
  F  F32  1  0.43746257  0.56253743  0.99594559  1.0
  F  F33  1  0.56253743  0.43746257  0.49594559  1.0

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