Yb4Al3TcH20

High-Entropy Materials HEA

MP-ID: mp-3292640 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb4Al3TcH20

MP-ID

mp-3292640

Elements

Sites

Density

6.0953

g/cm³

Volume

242.81

Å³

Cell a

4.2897

Cell b

4.7404

Cell c

11.9997

α Angle

95.36

β Angle

88.10

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

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
7.40	11.9406	30.0	(0,0,1)
14.84	5.9703	45.6	(0,0,2)
18.80	4.7196	2.2	(0,1,0)
19.57	4.5366	8.3	(0,1,-1)
20.72	4.2873	3.9	(1,0,0)
20.88	4.2553	25.6	(0,1,1)
21.79	4.0784	20.0	(1,0,1)
22.26	3.9931	4.5	(1,0,-1)
22.34	3.9802	2.8	(0,0,3)
22.90	3.8833	4.9	(0,1,-2)
25.12	3.5448	18.6	(0,1,2)
25.17	3.5386	64.8	(1,0,2)
25.99	3.4289	52.2	(1,0,-2)
27.94	3.1934	100.0	(0,1,-3)
28.08	3.1782	24.6	(1,1,0)
28.16	3.1687	14.2	(1,-1,0)
28.51	3.1312	99.5	(1,-1,1)
28.79	3.1009	97.6	(1,1,-1)
29.36	3.0424	56.2	(1,1,1)
29.80	2.9985	70.7	(1,-1,-1)
29.93	2.9852	42.0	(0,0,4)
30.13	2.9665	3.1	(1,0,3)
30.71	2.9115	88.7	(0,1,3)
30.77	2.9060	4.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.23344

eV/atom

Energy/atom

-9.56847

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-9.5685

eV/atom

Volume/atom

8.67

Å³

c/a Ratio

2.7974

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8766

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2884

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

96.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4000

smaller = more stable mixing

VEC

3.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6324

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292640

Reference Citation

The crystal structure and related material properties of Yb4Al3TcH20 were obtained from the Materials Project database (MP-ID: mp-3292640, 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_Yb4Al3TcH20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28966155
_cell_length_b   4.74038602
_cell_length_c   11.99973303
_cell_angle_alpha   95.36185257
_cell_angle_beta   88.10344259
_cell_angle_gamma   90.00600792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Al3TcH20
_chemical_formula_sum   'Yb4 Al3 Tc1 H20'
_cell_volume   242.80852204
_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  0.71151014  0.71425847  0.83729406  1.0
  Yb  Yb1  1  0.22612039  0.78835598  0.16116205  1.0
  Yb  Yb2  1  0.80862768  0.32510927  0.33544356  1.0
  Yb  Yb3  1  0.27677796  0.17377790  0.66294694  1.0
  Al  Al4  1  0.74868291  0.26832262  0.07056389  1.0
  Al  Al5  1  0.20702082  0.85677970  0.41499664  1.0
  Al  Al6  1  0.68413361  0.64047769  0.58682411  1.0
  Tc  Tc7  1  0.26877570  0.23568888  0.92907910  1.0
  H  H8  1  0.48308228  0.99083674  0.99026485  1.0
  H  H9  1  0.02018110  0.48479682  0.99438103  1.0
  H  H10  1  0.02775040  0.12621709  0.49014570  1.0
  H  H11  1  0.52038072  0.36951823  0.51423076  1.0
  H  H12  1  0.15610247  0.97685517  0.82914404  1.0
  H  H13  1  0.68864398  0.54632556  0.16572219  1.0
  H  H14  1  0.36987374  0.06519605  0.32425707  1.0
  H  H15  1  0.82489709  0.42605779  0.67898739  1.0
  H  H16  1  0.69710479  0.02715051  0.16278405  1.0
  H  H17  1  0.16734763  0.45457890  0.83028360  1.0
  H  H18  1  0.80932276  0.92819763  0.66937400  1.0
  H  H19  1  0.34360823  0.56585886  0.33922709  1.0
  H  H20  1  0.57412233  0.21126107  0.83385472  1.0
  H  H21  1  0.11722962  0.29782382  0.18530380  1.0
  H  H22  1  0.90546120  0.82790460  0.32085461  1.0
  H  H23  1  0.36843075  0.67246866  0.68211957  1.0
  H  H24  1  0.02378474  0.01572452  0.99469116  1.0
  H  H25  1  0.48345218  0.50891310  0.99149748  1.0
  H  H26  1  0.49495137  0.88525883  0.51228936  1.0
  H  H27  1  0.99262041  0.61629054  0.49227818  1.0

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