Ta9Nb11(Al4Au)2

高熵材料 HEA

MP-ID: mp-3295243 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ta9Nb11(Al4Au)2

MP-ID

mp-3295243

Elements

Sites

Density

10.5215

g/cm³

Volume

514.55

Å³

Cell a

9.9527

Cell b

9.9527

Cell c

5.1945

α Angle

89.98

β Angle

89.98

γ Angle

90.03

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.88	9.9527	7.8	(1,0,0)
12.57	7.0395	4.0	(1,-1,0)
12.58	7.0358	19.3	(1,1,0)
17.82	4.9764	57.7	(2,0,0)
19.27	4.6055	2.9	(1,0,1)
19.94	4.4519	7.9	(2,-1,0)
19.95	4.4501	10.5	(2,1,0)
21.26	4.1797	12.8	(1,-1,1)
21.26	4.1797	9.2	(1,1,1)
21.27	4.1782	3.9	(1,1,-1)
25.30	3.5197	22.8	(2,-2,0)
25.32	3.5179	17.6	(2,2,0)
26.36	3.3805	38.8	(2,-1,1)
26.37	3.3801	58.7	(2,-1,-1)
26.37	3.3801	53.2	(2,1,1)
26.38	3.3789	45.3	(2,1,-1)
28.35	3.1478	1.2	(3,-1,0)
28.36	3.1468	2.5	(3,1,0)
30.68	2.9138	4.2	(2,-2,1)
30.69	2.9133	3.4	(2,2,1)
32.01	2.7963	14.8	(3,0,1)
32.01	2.7957	18.1	(3,0,-1)
32.43	2.7611	2.1	(3,-2,0)
32.44	2.7597	4.7	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.33637

eV/atom

Energy/atom

-29.15064

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-29.1506

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

0.5219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.367

Element Family

4d-TM

Solute Fraction

0.633

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4929

J/mol·K

Ω Parameter

1.1662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2463

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.994

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9104

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295243

Reference Citation

The crystal structure and related material properties of Ta9Nb11(Al4Au)2 were obtained from the Materials Project database (MP-ID: mp-3295243, 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_Ta9Nb11(Al4Au)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95273542
_cell_length_b   9.95273542
_cell_length_c   5.19448123
_cell_angle_alpha   89.98473732
_cell_angle_beta   89.98473732
_cell_angle_gamma   90.02979543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta9Nb11(Al4Au)2
_chemical_formula_sum   'Ta9 Nb11 Al8 Au2'
_cell_volume   514.54932133
_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
  Ta  Ta0  1  0.12975114  0.46493976  0.00060631  1.0
  Ta  Ta1  1  0.96587365  0.36980834  0.49940683  1.0
  Ta  Ta2  1  0.03467052  0.62974854  0.50017089  1.0
  Ta  Ta3  1  0.87017327  0.53452930  0.99970940  1.0
  Ta  Ta4  1  0.36980834  0.96587365  0.49940683  1.0
  Ta  Ta5  1  0.62974854  0.03467052  0.50017089  1.0
  Ta  Ta6  1  0.46493976  0.12975114  0.00060631  1.0
  Ta  Ta7  1  0.53452930  0.87017327  0.99970940  1.0
  Ta  Ta8  1  0.18516730  0.18516730  0.25271441  1.0
  Nb  Nb9  1  0.39652370  0.39652370  0.99982469  1.0
  Nb  Nb10  1  0.89815603  0.10279707  0.49991425  1.0
  Nb  Nb11  1  0.10279707  0.89815603  0.49991425  1.0
  Nb  Nb12  1  0.60266014  0.60266014  0.99990167  1.0
  Nb  Nb13  1  0.68515432  0.31462981  0.75289111  1.0
  Nb  Nb14  1  0.31462981  0.68515432  0.75289111  1.0
  Nb  Nb15  1  0.81475607  0.81475607  0.25263114  1.0
  Nb  Nb16  1  0.31463835  0.68540807  0.24728793  1.0
  Nb  Nb17  1  0.68540807  0.31463835  0.24728793  1.0
  Nb  Nb18  1  0.18545292  0.18545292  0.74782160  1.0
  Nb  Nb19  1  0.81479406  0.81479406  0.74712301  1.0
  Al  Al20  1  0.25960003  0.93574594  0.99980775  1.0
  Al  Al21  1  0.43516125  0.24041243  0.49997802  1.0
  Al  Al22  1  0.56440715  0.75966441  0.49976112  1.0
  Al  Al23  1  0.74051698  0.06451454  0.00020209  1.0
  Al  Al24  1  0.24041243  0.43516125  0.49997802  1.0
  Al  Al25  1  0.75966441  0.56440715  0.49976112  1.0
  Al  Al26  1  0.93574594  0.25960003  0.99980775  1.0
  Al  Al27  1  0.06451454  0.74051698  0.00020209  1.0
  Au  Au28  1  0.00047999  0.00047999  0.00075282  1.0
  Au  Au29  1  0.49986492  0.49986492  0.49976225  1.0

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