Ba2AgB2Pt7

高熵材料 HEA

MP-ID: mp-3295685 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ba2AgB2Pt7

MP-ID

mp-3295685

Elements

Sites

Density

13.8389

g/cm³

Volume

212.35

Å³

Cell a

5.6852

Cell b

5.6852

Cell c

7.5864

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
11.66	7.5864	4.7	(0,0,0,1)
18.02	4.9235	46.0	(1,0,-1,0)
21.52	4.1300	2.0	(1,0,-1,1)
21.52	4.1300	1.0	(1,-1,0,1)
23.45	3.7932	9.0	(0,0,0,2)
29.73	3.0048	17.9	(1,0,-1,2)
29.73	3.0048	35.9	(1,-1,0,2)
31.47	2.8426	3.9	(2,-1,-1,0)
31.47	2.8426	1.9	(1,-2,1,0)
33.67	2.6619	40.9	(2,-1,-1,1)
35.50	2.5288	55.0	(0,0,0,3)
36.50	2.4618	100.0	(2,0,-2,0)
36.50	2.4618	50.0	(2,-2,0,0)
38.44	2.3416	46.9	(2,0,-2,1)
39.62	2.2747	39.3	(1,1,-2,2)
39.62	2.2747	78.5	(2,-1,-1,2)
40.08	2.2494	33.6	(1,0,-1,3)
43.84	2.0650	24.3	(2,0,-2,2)
43.84	2.0650	48.6	(2,-2,0,2)
47.97	1.8966	9.9	(0,0,0,4)
48.95	1.8609	3.4	(3,-1,-2,0)
48.95	1.8609	3.4	(3,-2,-1,0)
51.83	1.7640	50.0	(2,0,-2,3)
54.96	1.6707	10.0	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.63520

eV/atom

Energy/atom

-38.09035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0904

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

1.3344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.2603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5013

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.666

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295685

Reference Citation

The crystal structure and related material properties of Ba2AgB2Pt7 were obtained from the Materials Project database (MP-ID: mp-3295685, 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_Ba2AgB2Pt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68519229
_cell_length_b   5.68519145
_cell_length_c   7.58638648
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AgB2Pt7
_chemical_formula_sum   'Ba2 Ag1 B2 Pt7'
_cell_volume   212.35177798
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.66666700  0.33333300  0.00000000  1.0
  B  B3  1  0.66666700  0.33333300  0.50000000  1.0
  B  B4  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt5  1  0.49893766  0.50106234  0.69592045  1.0
  Pt  Pt6  1  0.49893766  0.99787532  0.69592045  1.0
  Pt  Pt7  1  0.00212468  0.50106234  0.69592045  1.0
  Pt  Pt8  1  0.49893766  0.50106234  0.30407955  1.0
  Pt  Pt9  1  0.49893766  0.99787532  0.30407955  1.0
  Pt  Pt10  1  0.00212468  0.50106234  0.30407955  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.00000000  1.0

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