Yb3Pa(ZnRh)4

高熵材料 HEA

MP-ID: mp-3293933 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb3Pa(ZnRh)4

MP-ID

mp-3293933

Elements

Sites

Density

10.8999

g/cm³

Volume

216.85

Å³

Cell a

3.9146

Cell b

6.9099

Cell c

8.0168

α Angle

89.72

β Angle

90.00

γ Angle

90.00

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
11.04	8.0167	3.3	(0,0,1)
12.81	6.9099	3.6	(0,1,0)
16.90	5.2467	5.0	(0,1,1)
16.98	5.2213	8.4	(0,1,-1)
22.18	4.0084	16.6	(0,0,2)
25.32	3.5176	18.9	(1,0,1)
25.64	3.4746	1.4	(0,1,2)
25.75	3.4599	5.4	(0,1,-2)
25.79	3.4549	6.1	(0,2,0)
28.07	3.1785	5.1	(0,2,1)
28.18	3.1672	7.5	(0,2,-1)
28.45	3.1375	9.8	(1,1,1)
28.50	3.1321	6.1	(1,1,-1)
34.18	2.6234	9.2	(0,2,2)
34.35	2.6107	14.4	(0,2,-2)
34.51	2.5986	70.7	(1,1,2)
34.60	2.5924	53.7	(1,1,-2)
34.63	2.5904	54.0	(1,2,0)
35.97	2.4965	28.1	(0,1,3)
36.10	2.4883	39.6	(0,1,-3)
36.41	2.4675	100.0	(1,2,1)
36.49	2.4622	76.2	(1,2,-1)
40.70	2.2166	5.8	(0,3,1)
40.82	2.2109	9.2	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.79282

eV/atom

Energy/atom

-27.34544

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3454

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

2.0479

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

Zn · 0.333

Element Family

3d-TM

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

4.2762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4541

smaller = more stable mixing

VEC

11.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.511

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293933

Reference Citation

The crystal structure and related material properties of Yb3Pa(ZnRh)4 were obtained from the Materials Project database (MP-ID: mp-3293933, 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(ZnRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91458223
_cell_length_b   6.90993913
_cell_length_c   8.01682647
_cell_angle_alpha   89.71886628
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Pa(ZnRh)4
_chemical_formula_sum   'Yb3 Pa1 Zn4 Rh4'
_cell_volume   216.84873695
_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  0.75000000  0.45795405  0.80974599  1.0
  Yb  Yb1  1  0.75000000  0.95942018  0.67999664  1.0
  Yb  Yb2  1  0.25000000  0.03941963  0.32105993  1.0
  Pa  Pa3  1  0.25000000  0.54366489  0.17508802  1.0
  Zn  Zn4  1  0.25000000  0.62799658  0.56757643  1.0
  Zn  Zn5  1  0.75000000  0.35351721  0.44754482  1.0
  Zn  Zn6  1  0.75000000  0.89105782  0.06058610  1.0
  Zn  Zn7  1  0.25000000  0.13192852  0.93400491  1.0
  Rh  Rh8  1  0.25000000  0.74905568  0.89223840  1.0
  Rh  Rh9  1  0.75000000  0.27116034  0.12728696  1.0
  Rh  Rh10  1  0.75000000  0.72301925  0.35567757  1.0
  Rh  Rh11  1  0.25000000  0.25180384  0.62919424  1.0

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