Yb3Pa(AlRh)4

高熵材料 HEA

MP-ID: mp-3293570 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb3Pa(AlRh)4

MP-ID

mp-3293570

Elements

Sites

Density

9.4514

g/cm³

Volume

223.08

Å³

Cell a

3.9383

Cell b

6.9996

Cell c

8.0930

α Angle

89.26

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.93	8.0923	4.1	(0,0,1)
12.65	6.9990	3.7	(0,1,0)
16.64	5.3279	18.1	(0,1,1)
16.86	5.2601	23.7	(0,1,-1)
21.97	4.0462	30.2	(0,0,2)
25.15	3.5412	29.0	(1,0,1)
25.28	3.5227	5.0	(0,1,2)
25.45	3.4995	7.2	(0,2,0)
25.57	3.4835	11.3	(0,1,-2)
27.64	3.2273	12.4	(0,2,1)
27.91	3.1970	12.6	(0,2,-1)
28.18	3.1670	25.6	(1,1,1)
28.31	3.1526	16.3	(1,1,-1)
33.64	2.6640	8.4	(0,2,2)
34.09	2.6301	11.1	(0,2,-2)
34.15	2.6256	63.7	(1,1,2)
34.28	2.6160	22.1	(1,2,0)
34.37	2.6092	54.1	(1,1,-2)
35.51	2.5280	27.9	(0,1,3)
35.83	2.5061	35.0	(0,1,-3)
35.98	2.4962	100.0	(1,2,1)
36.19	2.4821	84.8	(1,2,-1)
40.08	2.2495	5.2	(0,3,1)
40.37	2.2340	7.6	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.96927

eV/atom

Energy/atom

-26.79572

eV/atom

Energy above Hull

0.0077

eV/atom

Uncorrected Energy

-26.7957

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

2.0549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

2.8011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.055%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4562

smaller = more stable mixing

VEC

8.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293570

Reference Citation

The crystal structure and related material properties of Yb3Pa(AlRh)4 were obtained from the Materials Project database (MP-ID: mp-3293570, 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_Yb3Pa(AlRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93833668
_cell_length_b   6.99954619
_cell_length_c   8.09299892
_cell_angle_alpha   89.25862096
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Pa(AlRh)4
_chemical_formula_sum   'Yb3 Pa1 Al4 Rh4'
_cell_volume   223.07754107
_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
  Yb  Yb0  1  0.25000000  0.04109246  0.68208455  1.0
  Yb  Yb1  1  0.25000000  0.54140495  0.82573656  1.0
  Yb  Yb2  1  0.75000000  0.46162929  0.17331988  1.0
  Pa  Pa3  1  0.75000000  0.96115004  0.32568826  1.0
  Al  Al4  1  0.75000000  0.87576158  0.94138722  1.0
  Al  Al5  1  0.25000000  0.13782614  0.05335768  1.0
  Al  Al6  1  0.25000000  0.61779295  0.44272853  1.0
  Al  Al7  1  0.75000000  0.36784792  0.56181602  1.0
  Rh  Rh8  1  0.75000000  0.73835360  0.61158377  1.0
  Rh  Rh9  1  0.25000000  0.24671171  0.36618704  1.0
  Rh  Rh10  1  0.25000000  0.77527403  0.14338334  1.0
  Rh  Rh11  1  0.75000000  0.23515531  0.87272614  1.0

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