Er2Al9RePd2

高熵材料 HEA

MP-ID: mp-3296183 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er2Al9RePd2

MP-ID

mp-3296183

Elements

Sites

Density

6.8956

g/cm³

Volume

470.26

Å³

Cell a

7.5270

Cell b

7.5273

Cell c

9.4337

α Angle

90.00

β Angle

90.00

γ Angle

118.38

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.37	6.6227	34.9	(0,1,-1,0)
13.37	6.6224	35.0	(1,0,-1,0)
16.35	5.4203	24.6	(0,1,-1,1)
16.35	5.4202	24.5	(1,0,-1,1)
18.81	4.7168	6.9	(0,0,0,2)
23.07	3.8554	19.0	(1,1,-2,0)
23.35	3.8104	19.1	(1,-1,0,2)
23.65	3.7622	14.4	(1,-2,1,0)
23.65	3.7620	14.5	(2,-1,-1,0)
24.95	3.5688	42.5	(1,1,-2,1)
25.49	3.4945	34.8	(1,-2,1,1)
25.49	3.4944	34.8	(2,-1,-1,1)
26.93	3.3113	4.3	(0,2,-2,0)
26.93	3.3112	4.2	(2,0,-2,0)
27.60	3.2324	7.2	(2,-2,0,0)
28.57	3.1244	7.1	(0,2,-2,1)
28.57	3.1243	7.1	(2,0,-2,1)
29.93	2.9851	90.3	(1,1,-2,2)
30.39	2.9412	100.0	(1,-2,1,2)
30.39	2.9411	99.9	(2,-1,-1,2)
31.49	2.8406	7.1	(0,1,-1,3)
31.49	2.8406	7.1	(1,0,-1,3)
33.61	2.6664	48.7	(2,-2,0,2)
35.61	2.5209	3.2	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.68610

eV/atom

Energy/atom

-16.88405

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8841

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

1.2533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

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

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.6649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2694

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296183

Reference Citation

The crystal structure and related material properties of Er2Al9RePd2 were obtained from the Materials Project database (MP-ID: mp-3296183, 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_Er2Al9RePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52704159
_cell_length_b   7.52733196
_cell_length_c   9.43367331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.38005892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Al9RePd2
_chemical_formula_sum   'Er4 Al18 Re2 Pd4'
_cell_volume   470.25899639
_cell_formula_units_Z   2
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  0.99336786  0.68448846  0.25000000  1.0
  Er  Er1  1  0.00663214  0.31551154  0.75000000  1.0
  Er  Er2  1  0.68449530  0.99341055  0.25000000  1.0
  Er  Er3  1  0.31550470  0.00658945  0.75000000  1.0
  Al  Al4  1  0.13500391  0.13501590  0.25000000  1.0
  Al  Al5  1  0.86499609  0.86498410  0.75000000  1.0
  Al  Al6  1  0.00271233  0.33640818  0.07749878  1.0
  Al  Al7  1  0.99728767  0.66359182  0.92250122  1.0
  Al  Al8  1  0.99728767  0.66359182  0.57749878  1.0
  Al  Al9  1  0.33642055  0.00272688  0.42250694  1.0
  Al  Al10  1  0.00271233  0.33640818  0.42250122  1.0
  Al  Al11  1  0.66357945  0.99727312  0.57749306  1.0
  Al  Al12  1  0.66357945  0.99727312  0.92250694  1.0
  Al  Al13  1  0.33642055  0.00272688  0.07749306  1.0
  Al  Al14  1  0.32973378  0.32972456  0.54754818  1.0
  Al  Al15  1  0.67026622  0.67027544  0.45245182  1.0
  Al  Al16  1  0.67026622  0.67027544  0.04754818  1.0
  Al  Al17  1  0.32973378  0.32972456  0.95245182  1.0
  Al  Al18  1  0.34513248  0.55408076  0.25000000  1.0
  Al  Al19  1  0.65486752  0.44591924  0.75000000  1.0
  Al  Al20  1  0.55411742  0.34513452  0.25000000  1.0
  Al  Al21  1  0.44588258  0.65486548  0.75000000  1.0
  Re  Re22  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re23  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd24  1  0.67262199  0.32750069  0.99992781  1.0
  Pd  Pd25  1  0.32737801  0.67249931  0.00007219  1.0
  Pd  Pd26  1  0.32737801  0.67249931  0.49992781  1.0
  Pd  Pd27  1  0.67262199  0.32750069  0.50007219  1.0

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