YbY19(Cd3Tc)2

High-Entropy Materials HEA

MP-ID: mp-3294924 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

YbY19(Cd3Tc)2

MP-ID

mp-3294924

Elements

Sites

Density

5.7372

g/cm³

Volume

790.94

Å³

Cell a

9.6120

Cell b

9.6120

Cell c

9.8852

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.63	8.3242	9.6	(1,0,-1,0)
13.91	6.3673	5.8	(1,0,-1,1)
17.95	4.9426	4.0	(0,0,0,2)
18.46	4.8060	4.0	(2,-1,-1,0)
23.19	3.8360	9.1	(2,0,-2,1)
28.03	3.1837	2.5	(2,0,-2,2)
28.37	3.1463	8.8	(3,-1,-2,0)
29.15	3.0638	16.4	(1,0,-1,3)
29.80	2.9981	1.9	(3,-1,-2,1)
32.26	2.7748	8.4	(3,0,-3,0)
33.55	2.6715	64.3	(3,0,-3,1)
33.77	2.6542	100.0	(3,-1,-2,2)
34.72	2.5835	41.0	(2,0,-2,3)
36.35	2.4713	14.4	(0,0,0,4)
37.16	2.4195	2.0	(3,0,-3,2)
37.42	2.4030	13.2	(4,-2,-2,0)
37.98	2.3691	2.8	(1,0,-1,4)
39.61	2.2755	2.2	(3,-1,-2,3)
40.11	2.2482	5.2	(4,-1,-3,1)
41.07	2.1978	2.4	(2,-1,-1,4)
42.54	2.1249	2.6	(2,0,-2,4)
47.25	1.9235	2.4	(1,0,-1,5)
47.40	1.9180	6.0	(4,0,-4,2)
48.12	1.8908	10.1	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.22507

eV/atom

Energy/atom

-21.47675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4768

eV/atom

Volume/atom

28.25

Å³

c/a Ratio

1.0284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8793

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.679

Element Family

4d-TM

Solute Fraction

0.321

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

0.8009

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2447

smaller = more stable mixing

VEC

5.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.594

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294924

Reference Citation

The crystal structure and related material properties of YbY19(Cd3Tc)2 were obtained from the Materials Project database (MP-ID: mp-3294924, 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_YbY19(Cd3Tc)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61201019
_cell_length_b   9.61201007
_cell_length_c   9.88516446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY19(Cd3Tc)2
_chemical_formula_sum   'Yb1 Y19 Cd6 Tc2'
_cell_volume   790.93896076
_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  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.21062163  0.78937837  0.43950835  1.0
  Y  Y3  1  0.21062163  0.42124325  0.43950835  1.0
  Y  Y4  1  0.57875675  0.78937837  0.43950835  1.0
  Y  Y5  1  0.78937837  0.21062163  0.56049165  1.0
  Y  Y6  1  0.78937837  0.57875675  0.56049165  1.0
  Y  Y7  1  0.42124325  0.21062163  0.56049165  1.0
  Y  Y8  1  0.78945362  0.21054638  0.94020496  1.0
  Y  Y9  1  0.78945362  0.57890625  0.94020496  1.0
  Y  Y10  1  0.42109375  0.21054638  0.94020496  1.0
  Y  Y11  1  0.21054638  0.78945362  0.05979504  1.0
  Y  Y12  1  0.21054638  0.42109375  0.05979504  1.0
  Y  Y13  1  0.57890625  0.78945362  0.05979504  1.0
  Y  Y14  1  0.54049462  0.45950538  0.25118339  1.0
  Y  Y15  1  0.54049462  0.08099024  0.25118339  1.0
  Y  Y16  1  0.91900976  0.45950538  0.25118339  1.0
  Y  Y17  1  0.45950538  0.54049462  0.74881661  1.0
  Y  Y18  1  0.45950538  0.91900976  0.74881661  1.0
  Y  Y19  1  0.08099024  0.54049462  0.74881661  1.0
  Cd  Cd20  1  0.88547426  0.11452574  0.25034909  1.0
  Cd  Cd21  1  0.88547426  0.77094952  0.25034909  1.0
  Cd  Cd22  1  0.22905048  0.11452574  0.25034909  1.0
  Cd  Cd23  1  0.11452574  0.88547426  0.74965091  1.0
  Cd  Cd24  1  0.11452574  0.22905048  0.74965091  1.0
  Cd  Cd25  1  0.77094952  0.88547426  0.74965091  1.0
  Tc  Tc26  1  0.33333300  0.66666700  0.24991540  1.0
  Tc  Tc27  1  0.66666700  0.33333300  0.75008460  1.0

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