YbTh(NiH4)2

High-Entropy Materials HEA

MP-ID: mp-3247705 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbTh(NiH4)2

MP-ID

mp-3247705

Elements

Sites

Density

8.5526

g/cm³

Volume

103.01

Å³

Cell a

6.0961

Cell b

6.0961

Cell c

4.7930

α Angle

90.00

β Angle

90.00

γ Angle

144.67

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.25	5.8086	2.9	(1,-1,0)
18.51	4.7930	1.8	(0,0,1)
24.07	3.6969	51.8	(1,-1,1)
25.26	3.5254	16.4	(1,0,0)
30.79	2.9043	46.6	(2,-2,0)
31.50	2.8399	100.0	(1,0,1)
33.50	2.6751	12.8	(2,-1,0)
33.50	2.6751	12.8	(1,-2,0)
36.16	2.4839	7.2	(2,-2,1)
37.53	2.3965	31.9	(0,0,2)
38.54	2.3359	29.9	(2,-1,1)
38.54	2.3359	29.9	(1,-2,1)
45.78	1.9819	8.0	(1,0,2)
49.26	1.8499	15.5	(1,1,0)
49.30	1.8485	25.9	(2,-2,2)
50.12	1.8202	10.3	(3,-2,1)
50.12	1.8202	10.3	(2,-3,1)
50.86	1.7953	10.9	(3,-3,1)
51.18	1.7850	8.2	(2,-1,2)
51.18	1.7850	8.2	(1,-2,2)
55.55	1.6544	5.9	(2,0,1)
55.55	1.6544	5.9	(0,2,1)
59.22	1.5603	7.3	(3,-1,0)
59.22	1.5603	7.3	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.46991

eV/atom

Energy/atom

-13.93732

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9373

eV/atom

Volume/atom

8.58

Å³

c/a Ratio

0.7863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

91.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3690

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247705

Reference Citation

The crystal structure and related material properties of YbTh(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3247705, 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_YbTh(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09605026
_cell_length_b   6.09604927
_cell_length_c   4.79299993
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.66884836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTh(NiH4)2
_chemical_formula_sum   'Yb1 Th1 Ni2 H8'
_cell_volume   103.00506440
_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  0.86872865  0.13127135  0.75000000  1.0
  Th  Th1  1  0.13193538  0.86806462  0.25000000  1.0
  Ni  Ni2  1  0.59428408  0.40571592  0.75000000  1.0
  Ni  Ni3  1  0.40438879  0.59561121  0.25000000  1.0
  H  H4  1  0.08887257  0.91112743  0.75000000  1.0
  H  H5  1  0.91494849  0.08505151  0.25000000  1.0
  H  H6  1  0.69168792  0.30831208  0.50453846  1.0
  H  H7  1  0.30764887  0.69235113  0.49389693  1.0
  H  H8  1  0.69168792  0.30831208  0.99546154  1.0
  H  H9  1  0.30764887  0.69235113  0.00610307  1.0
  H  H10  1  0.49908423  0.50091577  0.99972295  1.0
  H  H11  1  0.49908423  0.50091577  0.50027705  1.0

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