EuTa3(FeH6)2

High-Entropy Materials HEA

MP-ID: mp-3292560 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

EuTa3(FeH6)2

MP-ID

mp-3292560

Elements

Sites

Density

9.2941

g/cm³

Volume

146.26

Å³

Cell a

6.0727

Cell b

6.0727

Cell c

4.5795

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.86	5.2591	18.6	(1,0,-1,0)
19.38	4.5795	37.8	(0,0,0,1)
25.80	3.4537	41.1	(1,0,-1,1)
25.80	3.4537	82.2	(1,-1,0,1)
29.42	3.0363	3.4	(2,-1,-1,0)
29.42	3.0363	1.7	(1,-2,1,0)
34.10	2.6296	52.9	(2,0,-2,0)
34.10	2.6296	52.9	(2,-2,0,0)
34.10	2.6296	52.9	(0,2,-2,0)
35.47	2.5306	100.0	(2,-1,-1,1)
35.47	2.5306	50.0	(1,-2,1,1)
39.35	2.2898	58.0	(0,0,0,2)
39.52	2.2804	35.8	(2,0,-2,1)
39.52	2.2804	35.8	(2,-2,0,1)
39.52	2.2804	35.8	(0,2,-2,1)
43.09	2.0994	2.0	(1,0,-1,2)
45.64	1.9878	1.1	(3,-1,-2,0)
49.88	1.8282	1.5	(2,-1,-1,2)
50.02	1.8234	21.1	(3,-1,-2,1)
50.02	1.8234	14.0	(2,-3,1,1)
50.02	1.8234	7.0	(1,-3,2,1)
53.03	1.7268	32.0	(2,0,-2,2)
53.03	1.7268	63.9	(2,-2,0,2)
56.18	1.6372	13.0	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.19882

eV/atom

Energy/atom

-14.34241

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3424

eV/atom

Volume/atom

8.13

Å³

c/a Ratio

0.7541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5592

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079030

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

5.9737

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

88.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3270

smaller = more stable mixing

VEC

2.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292560

Reference Citation

The crystal structure and related material properties of EuTa3(FeH6)2 were obtained from the Materials Project database (MP-ID: mp-3292560, 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_EuTa3(FeH6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07268379
_cell_length_b   6.07268157
_cell_length_c   4.57952072
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   EuTa3(FeH6)2
_chemical_formula_sum   'Eu1 Ta3 Fe2 H12'
_cell_volume   146.25538159
_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
  Eu  Eu0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.50000000  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.50000000  1.0
  Ta  Ta3  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.66666700  0.33333300  0.00000000  1.0
  Fe  Fe5  1  0.33333300  0.66666700  0.00000000  1.0
  H  H6  1  0.79700996  0.59402192  0.74525170  1.0
  H  H7  1  0.20299004  0.40597808  0.25474830  1.0
  H  H8  1  0.20299004  0.79700996  0.25474830  1.0
  H  H9  1  0.79700996  0.20299004  0.25474830  1.0
  H  H10  1  0.59402192  0.79700996  0.25474830  1.0
  H  H11  1  0.40597808  0.20299004  0.25474830  1.0
  H  H12  1  0.40597808  0.20299004  0.74525170  1.0
  H  H13  1  0.20299004  0.40597808  0.74525170  1.0
  H  H14  1  0.79700996  0.20299004  0.74525170  1.0
  H  H15  1  0.59402192  0.79700996  0.74525170  1.0
  H  H16  1  0.79700996  0.59402192  0.25474830  1.0
  H  H17  1  0.20299004  0.79700996  0.74525170  1.0

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