Yb(ThH4)3

高熵材料 HEA

MP-ID: mp-3293255 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Yb(ThH4)3

MP-ID

mp-3293255

Elements

Sites

Density

9.2293

g/cm³

Volume

317.11

Å³

Cell a

6.8193

Cell b

6.8193

Cell c

6.8193

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
18.40	4.8219	2.0	(1,1,0)
26.14	3.4096	26.3	(2,0,0)
29.29	3.0497	100.0	(2,1,0)
32.15	2.7840	61.4	(2,1,1)
46.11	1.9686	12.5	(2,2,2)
48.11	1.8913	27.6	(3,2,0)
50.05	1.8225	37.3	(3,2,1)
53.77	1.7048	17.2	(4,0,0)
60.74	1.5248	10.3	(4,2,0)
62.40	1.4881	24.9	(4,2,1)
64.05	1.4539	8.9	(3,3,2)
75.00	1.2663	22.2	(5,2,0)
76.52	1.2450	10.7	(5,2,1)
79.51	1.2055	11.2	(4,4,0)
85.42	1.1365	5.2	(4,4,2)
86.89	1.1211	5.3	(6,1,0)
88.36	1.1062	11.7	(5,3,2)

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Energy Properties

Formation Energy/atom

-0.59808

eV/atom

Energy/atom

-19.24911

eV/atom

Energy above Hull

0.0094

eV/atom

Uncorrected Energy

-19.2491

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7029

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8441

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4136

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293255

Reference Citation

The crystal structure and related material properties of Yb(ThH4)3 were obtained from the Materials Project database (MP-ID: mp-3293255, 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_Yb(ThH4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81925300
_cell_length_b   6.81925300
_cell_length_c   6.81925300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(ThH4)3
_chemical_formula_sum   'Yb2 Th6 H24'
_cell_volume   317.11034513
_cell_formula_units_Z   2
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  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  Th  Th2  1  0.25000000  0.00000000  0.50000000  1.0
  Th  Th3  1  0.75000000  0.00000000  0.50000000  1.0
  Th  Th4  1  0.00000000  0.50000000  0.25000000  1.0
  Th  Th5  1  0.00000000  0.50000000  0.75000000  1.0
  Th  Th6  1  0.50000000  0.75000000  0.00000000  1.0
  Th  Th7  1  0.50000000  0.25000000  0.00000000  1.0
  H  H8  1  0.00000000  0.15475200  0.30749100  1.0
  H  H9  1  0.50000000  0.19250900  0.65475200  1.0
  H  H10  1  0.50000000  0.80749100  0.34524800  1.0
  H  H11  1  0.80749100  0.65475200  0.50000000  1.0
  H  H12  1  0.19250900  0.65475200  0.50000000  1.0
  H  H13  1  0.34524800  0.50000000  0.80749100  1.0
  H  H14  1  0.65475200  0.50000000  0.80749100  1.0
  H  H15  1  0.30749100  0.00000000  0.15475200  1.0
  H  H16  1  0.15475200  0.30749100  0.00000000  1.0
  H  H17  1  0.84524800  0.69250900  0.00000000  1.0
  H  H18  1  0.30749100  0.00000000  0.84524800  1.0
  H  H19  1  0.84524800  0.30749100  0.00000000  1.0
  H  H20  1  0.69250900  0.00000000  0.15475200  1.0
  H  H21  1  0.69250900  0.00000000  0.84524800  1.0
  H  H22  1  0.15475200  0.69250900  0.00000000  1.0
  H  H23  1  0.00000000  0.84524800  0.69250900  1.0
  H  H24  1  0.00000000  0.15475200  0.69250900  1.0
  H  H25  1  0.00000000  0.84524800  0.30749100  1.0
  H  H26  1  0.65475200  0.50000000  0.19250900  1.0
  H  H27  1  0.34524800  0.50000000  0.19250900  1.0
  H  H28  1  0.80749100  0.34524800  0.50000000  1.0
  H  H29  1  0.19250900  0.34524800  0.50000000  1.0
  H  H30  1  0.50000000  0.80749100  0.65475200  1.0
  H  H31  1  0.50000000  0.19250900  0.34524800  1.0

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