ErTh3(Al8Pd3)3

高熵材料 HEA

MP-ID: mp-3293622 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ErTh3(Al8Pd3)3

MP-ID

mp-3293622

Elements

Sites

Density

6.3700

g/cm³

Volume

643.55

Å³

Cell a

7.5760

Cell b

7.5969

Cell c

13.1660

α Angle

84.49

β Angle

78.91

γ Angle

59.93

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
6.84	12.9200	38.6	(0,0,1)
13.47	6.5748	5.4	(0,1,0)
13.67	6.4793	27.6	(1,1,0)
13.70	6.4640	30.2	(1,0,0)
13.71	6.4600	31.5	(0,0,2)
14.26	6.2123	9.5	(1,0,1)
15.12	5.8607	26.4	(0,1,-1)
15.12	5.8587	15.4	(0,1,1)
16.30	5.4383	11.6	(1,1,-1)
17.69	5.0138	16.2	(1,1,2)
17.71	5.0080	6.0	(1,0,2)
19.26	4.6089	1.3	(0,1,-2)
19.27	4.6070	10.4	(0,1,2)
20.62	4.3067	4.9	(0,0,3)
20.98	4.2339	2.1	(1,1,-2)
21.01	4.2288	8.2	(1,0,-2)
22.80	3.9005	2.4	(1,1,3)
22.81	3.8980	7.9	(1,0,3)
23.53	3.7804	29.7	(1,2,0)
23.59	3.7712	30.1	(1,-1,0)
23.60	3.7703	30.2	(2,1,1)
23.87	3.7275	16.4	(1,2,1)
23.92	3.7195	16.5	(1,-1,1)
23.94	3.7172	16.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.71613

eV/atom

Energy/atom

-17.54223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5422

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

1.7379

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 · 0.649

Element Family

PostTransition-Noble

Solute Fraction

0.351

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9259

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6983

J/mol·K

Ω Parameter

0.3443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2905

smaller = more stable mixing

VEC

4.865

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293622

Reference Citation

The crystal structure and related material properties of ErTh3(Al8Pd3)3 were obtained from the Materials Project database (MP-ID: mp-3293622, 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_ErTh3(Al8Pd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57598145
_cell_length_b   7.59687682
_cell_length_c   13.16604378
_cell_angle_alpha   84.48901125
_cell_angle_beta   78.90575165
_cell_angle_gamma   59.93481909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTh3(Al8Pd3)3
_chemical_formula_sum   'Er1 Th3 Al24 Pd9'
_cell_volume   643.54860743
_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
  Er  Er0  1  0.26546462  0.50165887  0.19433065  1.0
  Th  Th1  1  0.39447488  0.16791524  0.80752659  1.0
  Th  Th2  1  0.60455934  0.83243914  0.19365629  1.0
  Th  Th3  1  0.73413447  0.49778512  0.80752685  1.0
  Al  Al4  1  0.68802136  0.83372895  0.94802646  1.0
  Al  Al5  1  0.31204028  0.17041848  0.05677148  1.0
  Al  Al6  1  0.14670289  0.83287526  0.55833074  1.0
  Al  Al7  1  0.85444841  0.16646515  0.43774944  1.0
  Al  Al8  1  0.48125315  0.16727905  0.55714470  1.0
  Al  Al9  1  0.51926623  0.83352799  0.44117788  1.0
  Al  Al10  1  0.21180444  0.16908676  0.33327107  1.0
  Al  Al11  1  0.79009612  0.83426683  0.66188560  1.0
  Al  Al12  1  0.43575700  0.51108892  0.66266317  1.0
  Al  Al13  1  0.56186589  0.48909501  0.33299055  1.0
  Al  Al14  1  0.11324860  0.15496812  0.66084251  1.0
  Al  Al15  1  0.89238521  0.84057754  0.33437719  1.0
  Al  Al16  1  0.34582772  0.50386010  0.95079622  1.0
  Al  Al17  1  0.64632334  0.49772345  0.05689599  1.0
  Al  Al18  1  0.01254808  0.16420220  0.96229402  1.0
  Al  Al19  1  0.98677840  0.83212058  0.04675408  1.0
  Al  Al20  1  0.18701424  0.50001505  0.43903461  1.0
  Al  Al21  1  0.81489383  0.49933191  0.55704768  1.0
  Al  Al22  1  0.73299147  0.16798745  0.18450113  1.0
  Al  Al23  1  0.26211509  0.83553541  0.81650888  1.0
  Al  Al24  1  0.06281448  0.63452101  0.81427792  1.0
  Al  Al25  1  0.94089773  0.36612325  0.18618142  1.0
  Al  Al26  1  0.86124956  0.03643494  0.81578286  1.0
  Al  Al27  1  0.13986981  0.95865216  0.18423472  1.0
  Pd  Pd28  1  0.12131514  0.49236168  0.63675408  1.0
  Pd  Pd29  1  0.87942155  0.50784729  0.36171010  1.0
  Pd  Pd30  1  0.65594513  0.17237723  0.00020447  1.0
  Pd  Pd31  1  0.34356341  0.82838267  0.00067280  1.0
  Pd  Pd32  1  0.53769744  0.16666240  0.36176563  1.0
  Pd  Pd33  1  0.46300930  0.83274104  0.63726659  1.0
  Pd  Pd34  1  0.77976741  0.17436940  0.63699445  1.0
  Pd  Pd35  1  0.22124479  0.82511792  0.36124946  1.0
  Pd  Pd36  1  0.99919019  0.50045447  0.00080276  1.0

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