Yb3Pr5In4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293931 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Yb3Pr5In4

MP-ID

mp-3293931

Elements

Sites

Density

7.5862

g/cm³

Volume

368.38

Å³

Cell a

6.9841

Cell b

5.5161

Cell c

9.5620

α Angle

90.00

β Angle

89.97

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
18.56	4.7810	1.2	(0,0,2)
18.57	4.7781	2.4	(0,1,1)
22.55	3.9430	1.0	(1,1,-1)
25.51	3.4920	4.8	(2,0,0)
31.72	2.8208	27.6	(2,0,2)
31.73	2.8197	46.9	(2,1,1)
31.74	2.8191	23.4	(2,0,-2)
31.74	2.8189	55.2	(2,1,-1)
32.44	2.7598	100.0	(0,1,3)
32.46	2.7581	50.0	(0,2,0)
41.70	2.1658	2.5	(2,1,3)
41.73	2.1647	2.5	(2,1,-3)
41.73	2.1644	2.5	(2,2,0)
46.00	1.9731	8.4	(2,0,4)
46.02	1.9720	19.7	(2,2,2)
46.02	1.9720	9.9	(2,0,-4)
46.04	1.9715	16.7	(2,2,-2)
52.40	1.7460	12.7	(4,0,0)
57.41	1.6052	10.1	(2,1,5)
57.42	1.6048	8.7	(2,2,4)
57.44	1.6044	8.6	(2,1,-5)
57.45	1.6042	10.2	(2,2,-4)
57.45	1.6040	8.6	(2,3,1)
57.46	1.6038	10.2	(2,3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.44097

eV/atom

Energy/atom

-29.35116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3512

eV/atom

Volume/atom

30.70

Å³

c/a Ratio

1.3691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8873

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.417

Element Family

Lanthanide

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3119

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293931

Reference Citation

The crystal structure and related material properties of Yb3Pr5In4 were obtained from the Materials Project database (MP-ID: mp-3293931, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb3Pr5In4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98408419
_cell_length_b   5.51610344
_cell_length_c   9.56200792
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.96557470
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Pr5In4
_chemical_formula_sum   'Yb3 Pr5 In4'
_cell_volume   368.37562692
_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  0.50043646  0.75000100  0.24846110  1.0
  Yb  Yb1  1  0.49965675  0.25000200  0.75168685  1.0
  Yb  Yb2  1  0.00039108  0.75000100  0.25143392  1.0
  Pr  Pr3  1  0.74667504  0.25000200  0.08619303  1.0
  Pr  Pr4  1  0.74290066  0.75000100  0.58037907  1.0
  Pr  Pr5  1  0.25624340  0.25000200  0.41370096  1.0
  Pr  Pr6  1  0.25417027  0.75000100  0.91960152  1.0
  Pr  Pr7  1  0.99968423  0.25000200  0.74876247  1.0
  In  In8  1  0.24763380  0.25000200  0.08342506  1.0
  In  In9  1  0.24610031  0.75000100  0.58354468  1.0
  In  In10  1  0.75383008  0.25000200  0.41628864  1.0
  In  In11  1  0.75227493  0.75000100  0.91652271  1.0

Get direct link