Y3Pa(Al3Rh)6

高熵材料 HEA

MP-ID: mp-3295561 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y3Pa(Al3Rh)6

MP-ID

mp-3295561

Elements

Sites

Density

5.7537

g/cm³

Volume

462.02

Å³

Cell a

7.5195

Cell b

7.5202

Cell c

9.3799

α Angle

90.00

β Angle

90.00

γ Angle

119.42

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
9.43	9.3799	25.4	(0,0,0,1)
13.52	6.5505	9.0	(0,1,-1,0)
13.52	6.5498	24.8	(1,0,-1,0)
13.64	6.4933	25.7	(1,-1,0,0)
16.51	5.3705	35.6	(0,1,-1,1)
16.51	5.3701	20.3	(1,0,-1,1)
16.60	5.3389	13.5	(1,-1,0,1)
18.92	4.6900	12.7	(0,0,0,2)
23.33	3.8133	4.8	(0,1,-1,2)
23.33	3.8132	12.6	(1,0,-1,2)
23.40	3.8019	11.7	(1,-1,0,2)
23.45	3.7929	19.9	(1,1,-2,0)
23.66	3.7599	18.1	(1,-2,1,0)
23.67	3.7595	20.5	(2,-1,-1,0)
25.33	3.5163	35.5	(1,1,-2,1)
25.52	3.4900	35.3	(1,-2,1,1)
25.53	3.4897	37.0	(2,-1,-1,1)
27.23	3.2752	1.3	(0,2,-2,0)
27.23	3.2749	5.4	(2,0,-2,0)
27.47	3.2466	11.7	(2,-2,0,0)
28.55	3.1266	1.4	(0,0,0,3)
28.87	3.0922	17.7	(0,2,-2,1)
28.88	3.0919	9.3	(2,0,-2,1)
29.11	3.0681	3.8	(2,-2,0,1)

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Energy Properties

Formation Energy/atom

-0.86973

eV/atom

Energy/atom

-15.29087

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2909

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.2474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.4894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3215

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.104

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295561

Reference Citation

The crystal structure and related material properties of Y3Pa(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3295561, 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_Y3Pa(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51946529
_cell_length_b   7.52023046
_cell_length_c   9.37991199
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.41974034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Pa(Al3Rh)6
_chemical_formula_sum   'Y3 Pa1 Al18 Rh6'
_cell_volume   462.01627946
_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
  Y  Y0  1  0.00551517  0.32834492  0.75000000  1.0
  Y  Y1  1  0.67251338  0.99351876  0.25000000  1.0
  Y  Y2  1  0.32871895  0.00535288  0.75000000  1.0
  Pa  Pa3  1  0.99567288  0.67234659  0.25000000  1.0
  Al  Al4  1  0.13349763  0.13110037  0.25000000  1.0
  Al  Al5  1  0.87113253  0.87275441  0.75000000  1.0
  Al  Al6  1  0.00143224  0.33324287  0.07408265  1.0
  Al  Al7  1  0.99798529  0.66418340  0.92240559  1.0
  Al  Al8  1  0.99798529  0.66418340  0.57759441  1.0
  Al  Al9  1  0.33886499  0.00423848  0.42572346  1.0
  Al  Al10  1  0.00143224  0.33324287  0.42591735  1.0
  Al  Al11  1  0.66460579  0.99922492  0.57463035  1.0
  Al  Al12  1  0.66460579  0.99922492  0.92536965  1.0
  Al  Al13  1  0.33886499  0.00423848  0.07427654  1.0
  Al  Al14  1  0.33282092  0.33299891  0.55111861  1.0
  Al  Al15  1  0.66365570  0.66539651  0.45346040  1.0
  Al  Al16  1  0.66365570  0.66539651  0.04653960  1.0
  Al  Al17  1  0.33282092  0.33299891  0.94888139  1.0
  Al  Al18  1  0.33825301  0.54697136  0.25000000  1.0
  Al  Al19  1  0.65863252  0.44909937  0.75000000  1.0
  Al  Al20  1  0.54922004  0.34355928  0.25000000  1.0
  Al  Al21  1  0.45015493  0.66053569  0.75000000  1.0
  Rh  Rh22  1  0.67389102  0.32963391  0.00179046  1.0
  Rh  Rh23  1  0.32566735  0.67215551  0.00211421  1.0
  Rh  Rh24  1  0.32566735  0.67215551  0.49788579  1.0
  Rh  Rh25  1  0.67389102  0.32963391  0.49820954  1.0
  Rh  Rh26  1  0.99942167  0.99713468  0.00271618  1.0
  Rh  Rh27  1  0.99942167  0.99713468  0.49728382  1.0

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