Eu3TaH12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292456 · Space group: Pm-3n (#223)
Basic Information
Formula
Eu3TaH12
MP-ID
mp-3292456
Elements
3
Sites
32
Density
7.7196
g/cm³
Volume
279.18
ų
Cell a
6.5358
Å
Cell b
6.5358
Å
Cell c
6.5358
Å
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
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.21 | 4.6215 | 1.5 | (1,1,0) |
| 27.29 | 3.2679 | 39.3 | (2,0,0) |
| 30.59 | 2.9229 | 100.0 | (2,1,0) |
| 33.59 | 2.6682 | 90.8 | (2,1,1) |
| 48.23 | 1.8867 | 7.8 | (2,2,2) |
| 50.34 | 1.8127 | 26.2 | (3,2,0) |
| 52.38 | 1.7468 | 53.4 | (3,2,1) |
| 56.30 | 1.6339 | 19.9 | (4,0,0) |
| 63.67 | 1.4614 | 14.7 | (4,2,0) |
| 65.44 | 1.4262 | 22.5 | (4,2,1) |
| 67.18 | 1.3934 | 12.7 | (3,3,2) |
| 78.87 | 1.2137 | 20.6 | (4,3,2) |
| 80.49 | 1.1933 | 15.4 | (5,2,1) |
| 83.71 | 1.1554 | 12.9 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.41772
eV/atom
Energy/atom
-13.26871
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2687
eV/atom
Volume/atom
8.72
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
39.9999
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.143280
μB/ų
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
0.7029
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
104.864%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4058
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6398
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
H-rich Multi-Component
Matrix Element
H · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292456
Reference Citation
The crystal structure and related material properties of Eu3TaH12 were obtained from the Materials Project database (MP-ID: mp-3292456, 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_Eu3TaH12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53575824
_cell_length_b 6.53575824
_cell_length_c 6.53575824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3TaH12
_chemical_formula_sum 'Eu6 Ta2 H24'
_cell_volume 279.18233688
_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
Eu Eu0 1 0.25000000 0.00000000 0.50000000 1.0
Eu Eu1 1 0.75000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.25000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu4 1 0.50000000 0.75000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.25000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.00000000 0.14514743 0.26994796 1.0
H H9 1 0.50000000 0.23005204 0.64514743 1.0
H H10 1 0.50000000 0.76994796 0.35485257 1.0
H H11 1 0.76994796 0.64514743 0.50000000 1.0
H H12 1 0.23005204 0.64514743 0.50000000 1.0
H H13 1 0.35485257 0.50000000 0.76994796 1.0
H H14 1 0.64514743 0.50000000 0.76994796 1.0
H H15 1 0.26994796 0.00000000 0.14514743 1.0
H H16 1 0.14514743 0.26994796 0.00000000 1.0
H H17 1 0.85485257 0.73005204 0.00000000 1.0
H H18 1 0.26994796 0.00000000 0.85485257 1.0
H H19 1 0.85485257 0.26994796 0.00000000 1.0
H H20 1 0.73005204 0.00000000 0.14514743 1.0
H H21 1 0.73005204 0.00000000 0.85485257 1.0
H H22 1 0.14514743 0.73005204 0.00000000 1.0
H H23 1 0.00000000 0.85485257 0.73005204 1.0
H H24 1 0.00000000 0.14514743 0.73005204 1.0
H H25 1 0.00000000 0.85485257 0.26994796 1.0
H H26 1 0.64514743 0.50000000 0.23005204 1.0
H H27 1 0.35485257 0.50000000 0.23005204 1.0
H H28 1 0.76994796 0.35485257 0.50000000 1.0
H H29 1 0.23005204 0.35485257 0.50000000 1.0
H H30 1 0.50000000 0.76994796 0.64514743 1.0
H H31 1 0.50000000 0.23005204 0.35485257 1.0
