TbNd19(Ir3Au)3

High-Entropy Materials HEA

MP-ID: mp-3292409 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbNd19(Ir3Au)3

MP-ID

mp-3292409

Elements

Sites

Density

10.2747

g/cm³

Volume

843.69

Å³

Cell a

11.3843

Cell b

11.3742

Cell c

6.5157

α Angle

90.08

β Angle

90.08

γ Angle

90.05

Space Group

Point Group

Crystal System

Triclinic

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
7.77	11.3843	2.8	(1,0,0)
7.77	11.3742	2.7	(0,1,0)
10.99	8.0500	10.7	(1,-1,0)
11.00	8.0426	7.9	(1,1,0)
15.57	5.6921	12.5	(2,0,0)
15.58	5.6871	11.9	(0,2,0)
22.08	4.0250	20.4	(2,-2,0)
22.11	4.0213	21.1	(2,2,0)
22.15	4.0140	23.6	(2,1,-1)
22.15	4.0133	25.0	(2,-1,-1)
22.15	4.0128	23.6	(1,2,-1)
22.16	4.0122	24.6	(1,-2,1)
22.16	4.0111	23.0	(2,-1,1)
22.17	4.0095	22.3	(1,-2,-1)
22.19	4.0067	21.7	(2,1,1)
22.19	4.0053	21.5	(1,2,1)
24.73	3.6007	2.5	(3,-1,0)
24.74	3.5987	2.2	(3,1,0)
24.74	3.5981	2.5	(1,-3,0)
24.76	3.5962	2.2	(1,3,0)
27.38	3.2578	17.7	(0,0,2)
28.31	3.1526	31.4	(3,-1,-1)
28.31	3.1525	35.9	(3,1,-1)
28.32	3.1510	32.1	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.73248

eV/atom

Energy/atom

-38.64365

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.6437

eV/atom

Volume/atom

26.37

Å³

c/a Ratio

0.5723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9965

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2850

J/mol·K

Ω Parameter

0.3290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5626

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7188

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfild

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292409

Reference Citation

The crystal structure and related material properties of TbNd19(Ir3Au)3 were obtained from the Materials Project database (MP-ID: mp-3292409, 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_TbNd19(Ir3Au)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.38427870
_cell_length_b   11.37417880
_cell_length_c   6.51565266
_cell_angle_alpha   90.08344442
_cell_angle_beta   90.07803935
_cell_angle_gamma   90.05241623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd19(Ir3Au)3
_chemical_formula_sum   'Tb1 Nd19 Ir9 Au3'
_cell_volume   843.68911969
_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
  Tb  Tb0  1  0.50069345  0.50135665  0.49943648  1.0
  Nd  Nd1  1  0.29875686  0.08669261  0.36423035  1.0
  Nd  Nd2  1  0.29619073  0.90396915  0.87861756  1.0
  Nd  Nd3  1  0.69950195  0.09121474  0.86639421  1.0
  Nd  Nd4  1  0.69534489  0.90435016  0.36586595  1.0
  Nd  Nd5  1  0.58023530  0.78672385  0.88283959  1.0
  Nd  Nd6  1  0.58244414  0.21159293  0.38456445  1.0
  Nd  Nd7  1  0.40601867  0.78974757  0.38462069  1.0
  Nd  Nd8  1  0.41678281  0.21110432  0.88285448  1.0
  Nd  Nd9  1  0.21367883  0.41903258  0.61633817  1.0
  Nd  Nd10  1  0.21043772  0.59410054  0.11583443  1.0
  Nd  Nd11  1  0.78835316  0.41833469  0.11592532  1.0
  Nd  Nd12  1  0.78829439  0.58383006  0.61665977  1.0
  Nd  Nd13  1  0.91424322  0.70138543  0.13583823  1.0
  Nd  Nd14  1  0.90801937  0.30049522  0.63383881  1.0
  Nd  Nd15  1  0.09639653  0.70371373  0.62106436  1.0
  Nd  Nd16  1  0.09481345  0.30497780  0.13435455  1.0
  Nd  Nd17  1  0.00423768  0.99411757  0.49935527  1.0
  Nd  Nd18  1  0.00612581  0.99601469  0.99976752  1.0
  Nd  Nd19  1  0.49852028  0.49919140  0.00179577  1.0
  Ir  Ir20  1  0.15051976  0.84852807  0.24890967  1.0
  Ir  Ir21  1  0.65220503  0.34825780  0.74677980  1.0
  Ir  Ir22  1  0.65181595  0.65070418  0.25228255  1.0
  Ir  Ir23  1  0.35055272  0.34599550  0.25596974  1.0
  Ir  Ir24  1  0.34848185  0.65095511  0.74656915  1.0
  Ir  Ir25  1  0.50103981  0.99949807  0.11124244  1.0
  Ir  Ir26  1  0.49960094  0.99975864  0.61651643  1.0
  Ir  Ir27  1  0.00002003  0.50052288  0.88396894  1.0
  Ir  Ir28  1  0.00017009  0.49896319  0.38834942  1.0
  Au  Au29  1  0.84664905  0.15460698  0.24882104  1.0
  Au  Au30  1  0.84201018  0.84263953  0.75028054  1.0
  Au  Au31  1  0.15784832  0.15762134  0.75011233  1.0

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