LaTh3(Al3Rh)6

高熵材料 HEA

MP-ID: mp-3295541 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LaTh3(Al3Rh)6

MP-ID

mp-3295541

Elements

Sites

Density

6.6558

g/cm³

Volume

483.54

Å³

Cell a

7.6304

Cell b

7.6329

Cell c

9.5214

α Angle

90.00

β Angle

90.00

γ Angle

119.31

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
9.29	9.5214	7.6	(0,0,0,1)
13.30	6.6556	5.3	(0,1,-1,0)
13.31	6.6534	27.0	(1,0,-1,0)
13.44	6.5862	37.9	(1,-1,0,0)
16.25	5.4550	59.1	(0,1,-1,1)
16.25	5.4538	32.8	(1,0,-1,1)
16.37	5.4166	3.8	(1,-1,0,1)
18.64	4.7607	1.6	(0,0,0,2)
22.97	3.8721	3.1	(0,1,-1,2)
22.97	3.8717	14.8	(1,0,-1,2)
23.05	3.8583	20.6	(1,-1,0,2)
23.07	3.8554	3.4	(1,1,-2,0)
23.31	3.8162	3.5	(1,-2,1,0)
23.32	3.8149	3.9	(2,-1,-1,0)
24.92	3.5736	77.5	(1,1,-2,1)
25.14	3.5422	76.8	(1,-2,1,1)
25.15	3.5413	78.8	(2,-1,-1,1)
26.79	3.3278	1.2	(0,2,-2,0)
26.80	3.3267	5.5	(2,0,-2,0)
27.08	3.2931	20.5	(2,-2,0,0)
28.41	3.1414	21.5	(0,2,-2,1)
28.42	3.1405	13.6	(2,0,-2,1)
28.68	3.1122	1.1	(2,-2,0,1)
29.82	2.9961	100.0	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.85142

eV/atom

Energy/atom

-19.28591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2859

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

1.2478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.9437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.666%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3275

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.554

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295541

Reference Citation

The crystal structure and related material properties of LaTh3(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3295541, 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(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63038208
_cell_length_b   7.63285990
_cell_length_c   9.52135584
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.31245469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh3(Al3Rh)6
_chemical_formula_sum   'La1 Th3 Al18 Rh6'
_cell_volume   483.53772805
_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  0.32889735  0.00616554  0.75000000  1.0
  Th  Th1  1  0.99470228  0.67220661  0.25000000  1.0
  Th  Th2  1  0.00498207  0.32847824  0.75000000  1.0
  Th  Th3  1  0.67103335  0.99390519  0.25000000  1.0
  Al  Al4  1  0.13433449  0.13403614  0.25000000  1.0
  Al  Al5  1  0.86568791  0.86715016  0.75000000  1.0
  Al  Al6  1  0.00586008  0.33602220  0.07439239  1.0
  Al  Al7  1  0.99575401  0.66563259  0.92582803  1.0
  Al  Al8  1  0.99575401  0.66563259  0.57417197  1.0
  Al  Al9  1  0.33592829  0.00580603  0.42727480  1.0
  Al  Al10  1  0.00586008  0.33602220  0.42560761  1.0
  Al  Al11  1  0.66267201  0.99404803  0.57406448  1.0
  Al  Al12  1  0.66267201  0.99404803  0.92593552  1.0
  Al  Al13  1  0.33592829  0.00580603  0.07272520  1.0
  Al  Al14  1  0.33620851  0.33566551  0.54350021  1.0
  Al  Al15  1  0.66358068  0.66342388  0.45674867  1.0
  Al  Al16  1  0.66358068  0.66342388  0.04325133  1.0
  Al  Al17  1  0.33620851  0.33566551  0.95649979  1.0
  Al  Al18  1  0.34179559  0.54553156  0.25000000  1.0
  Al  Al19  1  0.65996646  0.45375444  0.75000000  1.0
  Al  Al20  1  0.54625010  0.34138945  0.25000000  1.0
  Al  Al21  1  0.45269155  0.65616694  0.75000000  1.0
  Rh  Rh22  1  0.67443532  0.32915410  0.00161055  1.0
  Rh  Rh23  1  0.32757393  0.67118013  0.00189124  1.0
  Rh  Rh24  1  0.32757393  0.67118013  0.49810876  1.0
  Rh  Rh25  1  0.67443532  0.32915410  0.49838945  1.0
  Rh  Rh26  1  0.99781709  0.99967489  0.00199020  1.0
  Rh  Rh27  1  0.99781709  0.99967489  0.49800980  1.0

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