Yb4Pr16(Ga3Sn)3

高熵材料 HEA

MP-ID: mp-3293367 · Space group: P422 (#89)

Materials Project API

Basic Information

Formula

Yb4Pr16(Ga3Sn)3

MP-ID

mp-3293367

Elements

Sites

Density

6.9576

g/cm³

Volume

938.03

Å³

Cell a

8.0471

Cell b

8.0471

Cell c

14.4858

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P422

Point Group

422

Crystal System

Tetragonal

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
12.22	7.2429	2.6	(0,0,2)
15.57	5.6901	3.0	(1,1,0)
25.32	3.5173	8.5	(2,0,2)
25.50	3.4926	18.4	(2,1,1)
29.23	3.0552	24.2	(1,1,4)
30.99	2.8855	100.0	(2,1,3)
31.44	2.8451	22.2	(2,2,0)
33.29	2.6917	60.1	(2,0,4)
35.27	2.5447	57.8	(3,1,0)
37.24	2.4143	11.3	(0,0,6)
37.46	2.4008	1.1	(3,1,2)
39.95	2.2567	6.6	(2,1,5)
40.31	2.2372	1.7	(2,2,4)
40.59	2.2225	1.2	(1,1,6)
40.91	2.2058	4.6	(3,2,1)
43.46	2.0821	2.2	(3,1,4)
43.73	2.0702	1.6	(2,0,6)
46.98	1.9342	12.9	(4,1,1)
47.96	1.8967	3.5	(3,3,0)
49.52	1.8408	1.9	(2,2,6)
49.69	1.8348	1.2	(3,3,2)
50.40	1.8107	7.8	(0,0,8)
50.43	1.8095	18.3	(4,1,3)
50.74	1.7994	8.3	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.61922

eV/atom

Energy/atom

-25.42560

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4256

eV/atom

Volume/atom

29.31

Å³

c/a Ratio

1.8001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9382

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

81.6244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3526

smaller = more stable mixing

VEC

4.469

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293367

Reference Citation

The crystal structure and related material properties of Yb4Pr16(Ga3Sn)3 were obtained from the Materials Project database (MP-ID: mp-3293367, 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_Yb4Pr16(Ga3Sn)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04704970
_cell_length_b   8.04704970
_cell_length_c   14.48576965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Pr16(Ga3Sn)3
_chemical_formula_sum   'Yb4 Pr16 Ga9 Sn3'
_cell_volume   938.02614203
_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  0.00000000  0.50000000  0.74995605  1.0
  Yb  Yb1  1  0.00000000  0.50000000  0.24685295  1.0
  Yb  Yb2  1  0.50000000  0.00000000  0.24486385  1.0
  Yb  Yb3  1  0.50000000  0.00000000  0.75733318  1.0
  Pr  Pr4  1  0.82749912  0.82946971  0.60732566  1.0
  Pr  Pr5  1  0.16902723  0.82322687  0.10416918  1.0
  Pr  Pr6  1  0.17157703  0.82839024  0.39262676  1.0
  Pr  Pr7  1  0.82842297  0.17160976  0.39262676  1.0
  Pr  Pr8  1  0.67160976  0.67157703  0.39262676  1.0
  Pr  Pr9  1  0.67053029  0.32749912  0.60732566  1.0
  Pr  Pr10  1  0.32946971  0.67250088  0.60732566  1.0
  Pr  Pr11  1  0.67677313  0.66902723  0.10416918  1.0
  Pr  Pr12  1  0.67808567  0.33189666  0.89596940  1.0
  Pr  Pr13  1  0.83189666  0.82191433  0.89596940  1.0
  Pr  Pr14  1  0.32839024  0.32842297  0.39262676  1.0
  Pr  Pr15  1  0.17250088  0.17053029  0.60732566  1.0
  Pr  Pr16  1  0.83097277  0.17677313  0.10416918  1.0
  Pr  Pr17  1  0.32191433  0.66810334  0.89596940  1.0
  Pr  Pr18  1  0.32322687  0.33097277  0.10416918  1.0
  Pr  Pr19  1  0.16810334  0.17808567  0.89596940  1.0
  Ga  Ga20  1  0.61678868  0.38290883  0.24925880  1.0
  Ga  Ga21  1  0.11700756  0.88325043  0.75080944  1.0
  Ga  Ga22  1  0.38325043  0.38299244  0.75080944  1.0
  Ga  Ga23  1  0.38321132  0.61709117  0.24925880  1.0
  Ga  Ga24  1  0.88290883  0.88321132  0.24925880  1.0
  Ga  Ga25  1  0.61674957  0.61700756  0.75080944  1.0
  Ga  Ga26  1  0.88299244  0.11674957  0.75080944  1.0
  Ga  Ga27  1  0.11709117  0.11678868  0.24925880  1.0
  Ga  Ga28  1  0.00000000  0.50000000  0.00071773  1.0
  Sn  Sn29  1  0.00000000  0.50000000  0.50055927  1.0
  Sn  Sn30  1  0.50000000  0.00000000  0.49938129  1.0
  Sn  Sn31  1  0.50000000  0.00000000  0.99969569  1.0

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