Nd3Th(Al3Ir)6

高熵材料 HEA

MP-ID: mp-3296169 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Nd3Th(Al3Ir)6

MP-ID

mp-3296169

Elements

Sites

Density

8.0090

g/cm³

Volume

477.65

Å³

Cell a

7.5805

Cell b

7.5858

Cell c

9.5433

α Angle

90.00

β Angle

90.00

γ Angle

119.50

Space Group

Point Group

Crystal System

Monoclinic

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
9.27	9.5433	2.9	(0,0,0,1)
13.41	6.6025	2.4	(0,1,-1,0)
13.42	6.5979	8.0	(1,0,-1,0)
13.52	6.5506	12.7	(1,-1,0,0)
16.33	5.4297	15.2	(0,1,-1,1)
16.33	5.4271	9.3	(1,0,-1,1)
16.41	5.4007	1.4	(1,-1,0,1)
18.60	4.7717	28.4	(0,0,0,2)
23.00	3.8665	3.5	(1,0,-1,2)
23.06	3.8569	5.1	(1,-1,0,2)
23.28	3.8203	29.0	(1,1,-2,0)
23.46	3.7928	28.6	(1,-2,1,0)
23.47	3.7901	29.2	(2,-1,-1,0)
25.11	3.5467	21.8	(1,1,-2,1)
25.27	3.5246	21.9	(1,-2,1,1)
25.28	3.5225	22.3	(2,-1,-1,1)
27.03	3.2989	1.4	(2,0,-2,0)
27.23	3.2753	4.9	(2,-2,0,0)
28.61	3.1199	6.9	(0,2,-2,1)
28.63	3.1179	4.6	(2,0,-2,1)
29.96	2.9823	100.0	(1,1,-2,2)
30.10	2.9691	99.1	(1,-2,1,2)
30.11	2.9678	97.8	(2,-1,-1,2)
31.21	2.8658	4.6	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-0.93483

eV/atom

Energy/atom

-22.25852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2585

eV/atom

Volume/atom

17.06

Å³

c/a Ratio

1.2589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3122

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296169

Reference Citation

The crystal structure and related material properties of Nd3Th(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3296169, 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_Nd3Th(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58052401
_cell_length_b   7.58584398
_cell_length_c   9.54329998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.49834869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th(Al3Ir)6
_chemical_formula_sum   'Nd3 Th1 Al18 Ir6'
_cell_volume   477.64536339
_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
  Nd  Nd0  1  0.00422615  0.32926253  0.75000000  1.0
  Nd  Nd1  1  0.67061680  0.99448590  0.25000000  1.0
  Nd  Nd2  1  0.32982327  0.00498111  0.75000000  1.0
  Th  Th3  1  0.99552083  0.67070909  0.25000000  1.0
  Al  Al4  1  0.13390731  0.13394947  0.25000000  1.0
  Al  Al5  1  0.86831613  0.86961028  0.75000000  1.0
  Al  Al6  1  0.00296949  0.33218648  0.07142988  1.0
  Al  Al7  1  0.99702989  0.66492523  0.92428869  1.0
  Al  Al8  1  0.99702989  0.66492523  0.57571131  1.0
  Al  Al9  1  0.33810514  0.00567061  0.42870442  1.0
  Al  Al10  1  0.00296949  0.33218648  0.42857012  1.0
  Al  Al11  1  0.66509861  0.99769446  0.57229933  1.0
  Al  Al12  1  0.66509861  0.99769446  0.92770067  1.0
  Al  Al13  1  0.33810514  0.00567061  0.07129558  1.0
  Al  Al14  1  0.33427568  0.33427974  0.54712468  1.0
  Al  Al15  1  0.66295415  0.66497353  0.45628496  1.0
  Al  Al16  1  0.66295415  0.66497353  0.04371504  1.0
  Al  Al17  1  0.33427568  0.33427974  0.95287532  1.0
  Al  Al18  1  0.34060915  0.54458030  0.25000000  1.0
  Al  Al19  1  0.65934796  0.45370205  0.75000000  1.0
  Al  Al20  1  0.54350774  0.33907408  0.25000000  1.0
  Al  Al21  1  0.45349375  0.66103162  0.75000000  1.0
  Ir  Ir22  1  0.67288755  0.33047956  0.00119837  1.0
  Ir  Ir23  1  0.32713699  0.67114273  0.00129640  1.0
  Ir  Ir24  1  0.32713699  0.67114273  0.49870360  1.0
  Ir  Ir25  1  0.67288755  0.33047956  0.49880163  1.0
  Ir  Ir26  1  0.99985796  0.99795543  0.00156662  1.0
  Ir  Ir27  1  0.99985796  0.99795543  0.49843338  1.0

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