YbSm(UH4)6

High-Entropy Materials HEA

MP-ID: mp-3292721 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

YbSm(UH4)6

MP-ID

mp-3292721

Elements

Sites

Density

9.8458

g/cm³

Volume

299.49

Å³

Cell a

6.6628

Cell b

6.7045

Cell c

6.7045

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

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
13.21	6.7045	4.0	(0,1,0)
18.72	4.7408	2.3	(0,1,1)
26.59	3.3522	31.4	(0,2,0)
26.76	3.3314	27.8	(2,0,0)
29.80	2.9983	47.1	(0,2,1)
29.84	2.9946	64.0	(1,2,0)
29.95	2.9834	45.5	(2,1,0)
32.75	2.7342	100.0	(1,2,1)
32.86	2.7257	37.2	(2,1,1)
40.48	2.2286	1.4	(2,2,1)
47.05	1.9314	13.5	(2,2,2)
48.99	1.8595	12.3	(0,3,2)
49.09	1.8559	13.0	(2,3,0)
49.21	1.8515	17.3	(3,2,0)
50.99	1.7911	31.5	(1,3,2)
51.06	1.7886	21.5	(2,3,1)
51.19	1.7847	30.0	(3,2,1)
54.77	1.6761	21.2	(0,4,0)
55.14	1.6657	10.4	(4,0,0)
61.89	1.4992	6.1	(0,4,2)
61.98	1.4973	11.5	(2,4,0)
62.24	1.4917	6.0	(4,2,0)
63.62	1.4626	16.0	(1,4,2)
63.68	1.4613	11.2	(2,4,1)

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Energy Properties

Formation Energy/atom

-0.52337

eV/atom

Energy/atom

-20.17453

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1745

eV/atom

Volume/atom

9.36

Å³

c/a Ratio

1.0063

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.5708

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058670

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

0.7462

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2042

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3854

smaller = more stable mixing

VEC

1.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5383

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292721

Reference Citation

The crystal structure and related material properties of YbSm(UH4)6 were obtained from the Materials Project database (MP-ID: mp-3292721, 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

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Raw CIF Data

# generated using pymatgen
data_YbSm(UH4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66276605
_cell_length_b   6.70448487
_cell_length_c   6.70448487
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm(UH4)6
_chemical_formula_sum   'Yb1 Sm1 U6 H24'
_cell_volume   299.49211650
_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  0.00000000  0.50000000  1.0
  Sm  Sm1  1  0.25000000  0.00000000  0.50000000  1.0
  U  U2  1  0.99861005  0.00000000  0.00000000  1.0
  U  U3  1  0.50138995  0.50000000  0.50000000  1.0
  U  U4  1  0.99914100  0.50000000  0.25148153  1.0
  U  U5  1  0.99914100  0.50000000  0.74851847  1.0
  U  U6  1  0.50085900  0.75148153  0.00000000  1.0
  U  U7  1  0.50085900  0.24851847  0.00000000  1.0
  H  H8  1  0.00282407  0.15723254  0.29601027  1.0
  H  H9  1  0.49717593  0.20398973  0.65723254  1.0
  H  H10  1  0.49717593  0.79601027  0.34276746  1.0
  H  H11  1  0.80901809  0.65081289  0.50000000  1.0
  H  H12  1  0.19233154  0.65186316  0.50000000  1.0
  H  H13  1  0.34540816  0.50000000  0.80368382  1.0
  H  H14  1  0.65519735  0.50000000  0.80379180  1.0
  H  H15  1  0.30766846  0.00000000  0.15186316  1.0
  H  H16  1  0.15459184  0.30368382  0.00000000  1.0
  H  H17  1  0.84480265  0.69620820  0.00000000  1.0
  H  H18  1  0.30766846  0.00000000  0.84813684  1.0
  H  H19  1  0.84480265  0.30379180  0.00000000  1.0
  H  H20  1  0.69098191  0.00000000  0.15081289  1.0
  H  H21  1  0.69098191  0.00000000  0.84918711  1.0
  H  H22  1  0.15459184  0.69631618  0.00000000  1.0
  H  H23  1  0.00282407  0.84276746  0.70398973  1.0
  H  H24  1  0.00282407  0.15723254  0.70398973  1.0
  H  H25  1  0.00282407  0.84276746  0.29601027  1.0
  H  H26  1  0.65519735  0.50000000  0.19620820  1.0
  H  H27  1  0.34540816  0.50000000  0.19631618  1.0
  H  H28  1  0.80901809  0.34918711  0.50000000  1.0
  H  H29  1  0.19233154  0.34813684  0.50000000  1.0
  H  H30  1  0.49717593  0.79601027  0.65723254  1.0
  H  H31  1  0.49717593  0.20398973  0.34276746  1.0

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