LaYbTcH6

High-Entropy Materials HEA

MP-ID: mp-3296520 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

LaYbTcH6

MP-ID

mp-3296520

Elements

Sites

Density

7.5550

g/cm³

Volume

182.86

Å³

Cell a

7.3487

Cell b

7.3487

Cell c

5.1547

α Angle

90.00

β Angle

90.00

γ Angle

138.94

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.86	6.8819	7.4	(1,-1,0)
25.28	3.5235	9.9	(0,1,1)
25.28	3.5235	9.9	(1,0,1)
25.89	3.4409	16.9	(2,-2,0)
31.34	2.8539	100.0	(1,-2,1)
31.34	2.8539	100.0	(2,-1,1)
34.81	2.5775	44.0	(1,1,0)
34.81	2.5773	44.0	(0,0,2)
37.25	2.4136	1.1	(1,-1,2)
39.27	2.2940	16.5	(3,-3,0)
41.09	2.1967	9.9	(2,-3,1)
41.09	2.1967	9.9	(3,-2,1)
43.89	2.0629	4.7	(1,-3,0)
43.89	2.0629	4.7	(3,-1,0)
43.89	2.0628	9.5	(2,-2,2)
50.05	1.8225	32.7	(1,1,2)
52.91	1.7305	7.1	(3,-4,1)
52.91	1.7305	7.1	(4,-3,1)
53.24	1.7205	7.0	(4,-4,0)
53.47	1.7136	6.7	(2,-4,0)
53.47	1.7136	6.7	(4,-2,0)
53.47	1.7135	13.5	(3,-3,2)
56.88	1.6188	1.2	(1,2,1)
56.88	1.6188	1.2	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.54710

eV/atom

Energy/atom

-13.09927

eV/atom

Energy above Hull

0.0605

eV/atom

Uncorrected Energy

-13.0993

eV/atom

Volume/atom

10.16

Å³

c/a Ratio

0.7014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

94.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4491

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfong

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296520

Reference Citation

The crystal structure and related material properties of LaYbTcH6 were obtained from the Materials Project database (MP-ID: mp-3296520, 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_LaYbTcH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34869126
_cell_length_b   7.34869268
_cell_length_c   5.15468841
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.93526285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYbTcH6
_chemical_formula_sum   'La2 Yb2 Tc2 H12'
_cell_volume   182.86444153
_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
  La  La0  1  0.14748231  0.85251769  0.50000000  1.0
  La  La1  1  0.64748231  0.35251769  0.00000000  1.0
  Yb  Yb2  1  0.86132040  0.13867960  0.50000000  1.0
  Yb  Yb3  1  0.36132040  0.63867960  0.00000000  1.0
  Tc  Tc4  1  0.50002284  0.49997716  0.50000000  1.0
  Tc  Tc5  1  0.00002284  0.99997716  0.00000000  1.0
  H  H6  1  0.00414634  0.49585489  0.75000058  1.0
  H  H7  1  0.50414511  0.99585366  0.24999942  1.0
  H  H8  1  0.00414511  0.49585366  0.25000058  1.0
  H  H9  1  0.50414634  0.99585489  0.74999942  1.0
  H  H10  1  0.37268151  0.62731849  0.50000000  1.0
  H  H11  1  0.87268151  0.12731849  0.00000000  1.0
  H  H12  1  0.63015453  0.36984547  0.50000000  1.0
  H  H13  1  0.13015453  0.86984547  0.00000000  1.0
  H  H14  1  0.24002325  0.25997429  0.74999579  1.0
  H  H15  1  0.74002571  0.75997675  0.25000421  1.0
  H  H16  1  0.24002571  0.25997675  0.24999579  1.0
  H  H17  1  0.74002325  0.75997429  0.75000421  1.0

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