Nb12Al9Zn13Pt2

高熵材料 HEA

MP-ID: mp-3293119 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Nb12Al9Zn13Pt2

MP-ID

mp-3293119

Elements

Sites

Density

7.9019

g/cm³

Volume

546.00

Å³

Cell a

8.7973

Cell b

8.7973

Cell c

8.1463

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
11.62	7.6187	9.3	(1,0,-1,0)
15.93	5.5644	1.2	(1,0,-1,1)
21.82	4.0731	3.2	(0,0,0,2)
22.98	3.8705	2.0	(2,-1,-1,1)
23.35	3.8094	4.3	(2,0,-2,0)
23.35	3.8094	8.7	(2,-2,0,0)
24.79	3.5920	30.4	(1,0,-1,2)
24.79	3.5920	15.2	(1,-1,0,2)
31.06	2.8796	15.2	(3,-1,-2,0)
31.06	2.8796	3.0	(2,-3,1,0)
32.17	2.7822	9.7	(2,0,-2,2)
32.99	2.7150	4.0	(3,-1,-2,1)
35.34	2.5396	24.5	(3,0,-3,0)
35.34	2.5396	49.0	(3,-3,0,0)
38.28	2.3513	5.5	(3,-1,-2,2)
38.28	2.3513	1.1	(2,-3,1,2)
38.98	2.3106	100.0	(2,-1,-1,3)
41.04	2.1993	2.6	(2,2,-4,0)
41.04	2.1993	5.2	(4,-2,-2,0)
41.92	2.1550	87.8	(3,0,-3,2)
41.92	2.1550	43.9	(3,-3,0,2)
42.58	2.1233	26.8	(2,2,-4,1)
42.58	2.1233	53.5	(4,-2,-2,1)
42.80	2.1131	1.2	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-0.46483

eV/atom

Energy/atom

-16.47069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4707

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

0.9260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.361

Element Family

3d-TM

Solute Fraction

0.639

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2412

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3191

J/mol·K

Ω Parameter

1.1472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1524

smaller = more stable mixing

VEC

7.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.615

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8953

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293119

Reference Citation

The crystal structure and related material properties of Nb12Al9Zn13Pt2 were obtained from the Materials Project database (MP-ID: mp-3293119, 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_Nb12Al9Zn13Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79733304
_cell_length_b   8.79733232
_cell_length_c   8.14628589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb12Al9Zn13Pt2
_chemical_formula_sum   'Nb12 Al9 Zn13 Pt2'
_cell_volume   545.99964787
_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
  Nb  Nb0  1  0.33552055  0.99990243  0.06835795  1.0
  Nb  Nb1  1  0.66438188  0.99990243  0.93164205  1.0
  Nb  Nb2  1  0.00009757  0.33561812  0.06835795  1.0
  Nb  Nb3  1  0.66563349  0.00074596  0.56882589  1.0
  Nb  Nb4  1  0.99925404  0.33436651  0.43117411  1.0
  Nb  Nb5  1  0.00009757  0.66447945  0.93164205  1.0
  Nb  Nb6  1  0.33511146  0.00074596  0.43117411  1.0
  Nb  Nb7  1  0.99925404  0.66488854  0.56882589  1.0
  Nb  Nb8  1  0.66438188  0.66447945  0.06835795  1.0
  Nb  Nb9  1  0.33552055  0.33561812  0.93164205  1.0
  Nb  Nb10  1  0.33511146  0.33436651  0.56882589  1.0
  Nb  Nb11  1  0.66563349  0.66488854  0.43117411  1.0
  Al  Al12  1  0.66666700  0.33333300  0.50000000  1.0
  Al  Al13  1  0.66666700  0.33333300  0.00000000  1.0
  Al  Al14  1  0.33333300  0.66666700  0.00000000  1.0
  Al  Al15  1  0.17393223  0.99964903  0.75026664  1.0
  Al  Al16  1  0.82571780  0.99964903  0.24973336  1.0
  Al  Al17  1  0.00035097  0.17428220  0.75026664  1.0
  Al  Al18  1  0.00035097  0.82606777  0.24973336  1.0
  Al  Al19  1  0.82571780  0.82606777  0.75026664  1.0
  Al  Al20  1  0.17393223  0.17428220  0.24973336  1.0
  Zn  Zn21  1  0.16181109  0.49632057  0.74707679  1.0
  Zn  Zn22  1  0.83926569  0.50452374  0.24990481  1.0
  Zn  Zn23  1  0.50367943  0.66549052  0.74707679  1.0
  Zn  Zn24  1  0.49547626  0.16073431  0.75009519  1.0
  Zn  Zn25  1  0.49547626  0.33474195  0.24990481  1.0
  Zn  Zn26  1  0.50367943  0.83818891  0.25292321  1.0
  Zn  Zn27  1  0.33450948  0.83818891  0.74707679  1.0
  Zn  Zn28  1  0.66525805  0.50452374  0.75009519  1.0
  Zn  Zn29  1  0.66525805  0.16073431  0.24990481  1.0
  Zn  Zn30  1  0.33450948  0.49632057  0.25292321  1.0
  Zn  Zn31  1  0.83926569  0.33474195  0.75009519  1.0
  Zn  Zn32  1  0.16181109  0.66549052  0.25292321  1.0
  Zn  Zn33  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt34  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt35  1  0.00000000  0.00000000  0.00000000  1.0

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