AcBPt4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293968 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

AcBPt4

MP-ID

mp-3293968

Elements

Sites

Density

16.3304

g/cm³

Volume

207.06

Å³

Cell a

5.5704

Cell b

5.5704

Cell c

7.7054

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
18.39	4.8241	6.4	(1,0,-1,0)
21.74	4.0889	1.6	(1,0,-1,1)
29.68	3.0104	56.8	(1,0,-1,2)
32.14	2.7852	16.0	(2,-1,-1,0)
34.23	2.6193	10.2	(2,-1,-1,1)
34.23	2.6193	20.4	(1,1,-2,1)
34.93	2.5685	34.6	(0,0,0,3)
37.28	2.4120	100.0	(2,0,-2,0)
39.13	2.3019	26.5	(2,0,-2,1)
39.76	2.2671	21.2	(1,0,-1,3)
39.94	2.2571	37.7	(2,-1,-1,2)
39.94	2.2571	75.4	(1,1,-2,2)
44.31	2.0444	30.0	(2,0,-2,2)
47.18	1.9263	12.6	(0,0,0,4)
52.01	1.7583	22.6	(2,0,-2,3)
55.78	1.6481	20.2	(3,-1,-2,2)
57.30	1.6080	3.2	(3,0,-3,0)
58.23	1.5843	15.1	(2,-1,-1,4)
58.65	1.5741	4.5	(3,0,-3,1)
58.65	1.5741	2.3	(0,3,-3,1)
60.03	1.5411	2.7	(0,0,0,5)
61.62	1.5052	8.7	(2,0,-2,4)
62.47	1.4868	11.5	(3,-1,-2,3)
62.60	1.4840	30.8	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.87564

eV/atom

Energy/atom

-47.86476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.8648

eV/atom

Volume/atom

17.25

Å³

c/a Ratio

1.3833

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.4663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4309

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293968

Reference Citation

The crystal structure and related material properties of AcBPt4 were obtained from the Materials Project database (MP-ID: mp-3293968, 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_AcBPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57037407
_cell_length_b   5.57037369
_cell_length_c   7.70536202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcBPt4
_chemical_formula_sum   'Ac2 B2 Pt8'
_cell_volume   207.05816532
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.50000000  1.0
  Ac  Ac1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.66666700  0.33333300  0.50000000  1.0
  B  B3  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.69978163  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.69978163  1.0
  Pt  Pt6  1  0.00000000  0.50000000  0.69978163  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.30021837  1.0
  Pt  Pt8  1  0.50000000  0.00000000  0.30021837  1.0
  Pt  Pt9  1  0.00000000  0.50000000  0.30021837  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.00000000  1.0

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