Yb5U2PaH24

High-Entropy Materials HEA

MP-ID: mp-3296326 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Yb5U2PaH24

MP-ID

mp-3296326

Elements

Sites

Density

9.1844

g/cm³

Volume

288.64

Å³

Cell a

6.5732

Cell b

6.6863

Cell c

6.5675

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.93	4.6874	5.2	(1,1,0)
18.94	4.6854	4.5	(0,1,1)
26.66	3.3432	33.6	(0,2,0)
27.13	3.2866	42.7	(2,0,0)
27.16	3.2838	42.7	(0,0,2)
29.99	2.9799	50.5	(1,2,0)
29.99	2.9794	50.7	(0,2,1)
30.30	2.9495	42.4	(2,1,0)
30.32	2.9475	40.7	(0,1,2)
30.41	2.9391	47.2	(2,0,1)
30.43	2.9376	47.4	(1,0,2)
33.01	2.7136	100.0	(1,2,1)
33.30	2.6906	87.9	(2,1,1)
33.31	2.6895	90.4	(1,1,2)
38.76	2.3230	1.2	(2,0,2)
47.67	1.9077	19.9	(2,2,2)
49.41	1.8446	10.9	(2,3,0)
49.42	1.8441	11.9	(0,3,2)
49.76	1.8326	12.5	(3,2,0)
49.79	1.8315	12.6	(0,2,3)
50.05	1.8226	13.5	(3,0,2)
50.06	1.8220	13.3	(2,0,3)
51.46	1.7759	28.5	(2,3,1)
51.47	1.7756	26.4	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.53030

eV/atom

Energy/atom

-16.22748

eV/atom

Energy above Hull

0.0300

eV/atom

Uncorrected Energy

-16.2275

eV/atom

Volume/atom

9.02

Å³

c/a Ratio

0.9991

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0262

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7874

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5464

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4317

smaller = more stable mixing

VEC

3.241

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5680

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296326

Reference Citation

The crystal structure and related material properties of Yb5U2PaH24 were obtained from the Materials Project database (MP-ID: mp-3296326, 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_Yb5U2PaH24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57315713
_cell_length_b   6.68632326
_cell_length_c   6.56752797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5U2PaH24
_chemical_formula_sum   'Yb5 U2 Pa1 H24'
_cell_volume   288.64451836
_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  0.24717139  0.99661379  0.50000000  1.0
  Yb  Yb1  1  0.75282861  0.99661379  0.50000000  1.0
  Yb  Yb2  1  0.00000000  0.50365390  0.25241868  1.0
  Yb  Yb3  1  0.00000000  0.50365390  0.74758132  1.0
  Yb  Yb4  1  0.50000000  0.74856387  0.00000000  1.0
  U  U5  1  0.50000000  0.49925898  0.50000000  1.0
  U  U6  1  0.50000000  0.25268763  0.00000000  1.0
  Pa  Pa7  1  0.00000000  0.00065205  0.00000000  1.0
  H  H8  1  0.00000000  0.15282724  0.28896490  1.0
  H  H9  1  0.50000000  0.21437442  0.65853886  1.0
  H  H10  1  0.50000000  0.78065893  0.34960705  1.0
  H  H11  1  0.78672204  0.64692245  0.50000000  1.0
  H  H12  1  0.21327796  0.64692245  0.50000000  1.0
  H  H13  1  0.34970918  0.48544316  0.80217639  1.0
  H  H14  1  0.65029082  0.48544316  0.80217639  1.0
  H  H15  1  0.30489172  0.01419056  0.14996255  1.0
  H  H16  1  0.16092452  0.28889381  0.00000000  1.0
  H  H17  1  0.84709122  0.71676362  0.00000000  1.0
  H  H18  1  0.30489172  0.01419056  0.85003745  1.0
  H  H19  1  0.83907548  0.28889381  0.00000000  1.0
  H  H20  1  0.69510828  0.01419056  0.14996255  1.0
  H  H21  1  0.69510828  0.01419056  0.85003745  1.0
  H  H22  1  0.15290878  0.71676362  0.00000000  1.0
  H  H23  1  0.00000000  0.84922108  0.70864378  1.0
  H  H24  1  0.00000000  0.15282724  0.71103510  1.0
  H  H25  1  0.00000000  0.84922108  0.29135622  1.0
  H  H26  1  0.65029082  0.48544316  0.19782361  1.0
  H  H27  1  0.34970918  0.48544316  0.19782361  1.0
  H  H28  1  0.78453312  0.35022354  0.50000000  1.0
  H  H29  1  0.21546688  0.35022354  0.50000000  1.0
  H  H30  1  0.50000000  0.78065893  0.65039295  1.0
  H  H31  1  0.50000000  0.21437442  0.34146114  1.0

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