LaTh3(Al3Ir)6

高熵材料 HEA

MP-ID: mp-3295565 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LaTh3(Al3Ir)6

MP-ID

mp-3295565

Elements

Sites

Density

8.5343

g/cm³

Volume

481.37

Å³

Cell a

7.6234

Cell b

7.6265

Cell c

9.5068

α Angle

90.00

β Angle

90.00

γ Angle

119.44

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
9.30	9.5068	3.5	(0,0,0,1)
13.33	6.6420	2.4	(0,1,-1,0)
13.34	6.6393	11.9	(1,0,-1,0)
13.45	6.5846	17.7	(1,-1,0,0)
16.28	5.4448	23.8	(0,1,-1,1)
16.28	5.4433	13.2	(1,0,-1,1)
16.38	5.4130	1.5	(1,-1,0,1)
18.67	4.7534	13.2	(0,0,0,2)
23.01	3.8655	1.0	(0,1,-1,2)
23.01	3.8650	5.3	(1,0,-1,2)
23.08	3.8541	7.3	(1,-1,0,2)
23.13	3.8449	20.9	(1,1,-2,0)
23.33	3.8131	20.6	(1,-2,1,0)
23.34	3.8115	21.2	(2,-1,-1,0)
24.98	3.5644	31.0	(1,1,-2,1)
25.16	3.5390	31.0	(1,-2,1,1)
25.17	3.5378	31.7	(2,-1,-1,1)
26.86	3.3196	1.8	(2,0,-2,0)
27.08	3.2923	6.7	(2,-2,0,0)
28.47	3.1352	8.9	(0,2,-2,1)
28.48	3.1341	5.6	(2,0,-2,1)
29.89	2.9894	100.0	(1,1,-2,2)
30.04	2.9744	99.1	(1,-2,1,2)
30.05	2.9736	97.4	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.92064

eV/atom

Energy/atom

-25.40295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4030

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.2471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

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

0.8837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.407%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2976

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295565

Reference Citation

The crystal structure and related material properties of LaTh3(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3295565, 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_LaTh3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62342048
_cell_length_b   7.62653050
_cell_length_c   9.50678636
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.43619242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh3(Al3Ir)6
_chemical_formula_sum   'La1 Th3 Al18 Ir6'
_cell_volume   481.37183734
_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
  La  La0  1  0.32939203  0.00571466  0.75000000  1.0
  Th  Th1  1  0.99499943  0.67158381  0.25000000  1.0
  Th  Th2  1  0.00449369  0.32914316  0.75000000  1.0
  Th  Th3  1  0.67065431  0.99422400  0.25000000  1.0
  Al  Al4  1  0.13454223  0.13403535  0.25000000  1.0
  Al  Al5  1  0.86616909  0.86735191  0.75000000  1.0
  Al  Al6  1  0.00607448  0.33581461  0.07408204  1.0
  Al  Al7  1  0.99601597  0.66623009  0.92617209  1.0
  Al  Al8  1  0.99601597  0.66623009  0.57382791  1.0
  Al  Al9  1  0.33575121  0.00589711  0.42795585  1.0
  Al  Al10  1  0.00607448  0.33581461  0.42591796  1.0
  Al  Al11  1  0.66265225  0.99415829  0.57372715  1.0
  Al  Al12  1  0.66265225  0.99415829  0.92627285  1.0
  Al  Al13  1  0.33575121  0.00589711  0.07204415  1.0
  Al  Al14  1  0.33644816  0.33549905  0.54629384  1.0
  Al  Al15  1  0.66298497  0.66284467  0.45454221  1.0
  Al  Al16  1  0.66298497  0.66284467  0.04545779  1.0
  Al  Al17  1  0.33644816  0.33549905  0.95370616  1.0
  Al  Al18  1  0.34154376  0.54445875  0.25000000  1.0
  Al  Al19  1  0.66000829  0.45467465  0.75000000  1.0
  Al  Al20  1  0.54516561  0.34087437  0.25000000  1.0
  Al  Al21  1  0.45381027  0.65730604  0.75000000  1.0
  Ir  Ir22  1  0.67454571  0.32922604  0.00165974  1.0
  Ir  Ir23  1  0.32756645  0.67113808  0.00188094  1.0
  Ir  Ir24  1  0.32756645  0.67113808  0.49811906  1.0
  Ir  Ir25  1  0.67454571  0.32922604  0.49834026  1.0
  Ir  Ir26  1  0.99757095  0.99950820  0.00213359  1.0
  Ir  Ir27  1  0.99757095  0.99950820  0.49786641  1.0

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