Tb15Y5(Cd3Fe)2

High-Entropy Materials HEA

MP-ID: mp-3296300 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Tb15Y5(Cd3Fe)2

MP-ID

mp-3296300

Elements

Sites

Density

7.6695

g/cm³

Volume

782.59

Å³

Cell a

9.5474

Cell b

9.5474

Cell c

9.9137

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
8.92	9.9137	3.2	(0,0,0,1)
13.95	6.3497	4.6	(1,0,-1,1)
21.49	4.1341	2.0	(2,0,-2,0)
23.31	3.8157	1.4	(2,0,-2,1)
28.11	3.1749	18.3	(2,0,-2,2)
28.56	3.1251	23.2	(3,-1,-2,0)
29.10	3.0686	42.1	(1,0,-1,3)
29.98	2.9805	1.3	(3,-1,-2,1)
32.49	2.7561	23.1	(3,0,-3,0)
33.75	2.6554	78.1	(3,0,-3,1)
33.91	2.6436	100.0	(3,-1,-2,2)
34.75	2.5813	48.6	(2,0,-2,3)
36.25	2.4784	9.7	(0,0,0,4)
37.69	2.3869	9.6	(4,-2,-2,0)
37.90	2.3741	1.1	(1,0,-1,4)
39.29	2.2932	2.2	(4,-1,-3,0)
39.70	2.2706	3.0	(3,-1,-2,3)
42.53	2.1257	3.5	(2,0,-2,4)
42.72	2.1166	1.0	(3,0,-3,3)
43.48	2.0813	2.0	(4,-1,-3,2)
43.80	2.0671	1.5	(4,0,-4,0)
46.78	1.9419	2.2	(3,-1,-2,4)
47.14	1.9281	3.8	(1,0,-1,5)
47.67	1.9078	1.6	(0,4,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.16991

eV/atom

Energy/atom

-25.86352

eV/atom

Energy above Hull

0.0031

eV/atom

Uncorrected Energy

-25.8635

eV/atom

Volume/atom

27.95

Å³

c/a Ratio

1.0384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6218

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.536

Element Family

Lanthanide

Solute Fraction

0.464

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1606

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6493

J/mol·K

Ω Parameter

4.3687

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2743

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8372

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296300

Reference Citation

The crystal structure and related material properties of Tb15Y5(Cd3Fe)2 were obtained from the Materials Project database (MP-ID: mp-3296300, 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_Tb15Y5(Cd3Fe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54738176
_cell_length_b   9.54738220
_cell_length_c   9.91372200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb15Y5(Cd3Fe)2
_chemical_formula_sum   'Tb15 Y5 Cd6 Fe2'
_cell_volume   782.59305021
_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
  Tb  Tb0  1  0.54203167  0.45796833  0.25000000  1.0
  Tb  Tb1  1  0.54203167  0.08406334  0.25000000  1.0
  Tb  Tb2  1  0.91593666  0.45796833  0.25000000  1.0
  Tb  Tb3  1  0.21186964  0.78813036  0.43710209  1.0
  Tb  Tb4  1  0.21186964  0.42374029  0.43710209  1.0
  Tb  Tb5  1  0.57625971  0.78813036  0.43710209  1.0
  Tb  Tb6  1  0.78821394  0.21178606  0.56278533  1.0
  Tb  Tb7  1  0.78821394  0.57642687  0.56278533  1.0
  Tb  Tb8  1  0.42357313  0.21178606  0.56278533  1.0
  Tb  Tb9  1  0.78821394  0.21178606  0.93721467  1.0
  Tb  Tb10  1  0.78821394  0.57642687  0.93721467  1.0
  Tb  Tb11  1  0.42357313  0.21178606  0.93721467  1.0
  Tb  Tb12  1  0.21186964  0.78813036  0.06289791  1.0
  Tb  Tb13  1  0.21186964  0.42374029  0.06289791  1.0
  Tb  Tb14  1  0.57625971  0.78813036  0.06289791  1.0
  Y  Y15  1  0.00000000  0.00000000  0.49981341  1.0
  Y  Y16  1  0.00000000  0.00000000  0.00018659  1.0
  Y  Y17  1  0.45809433  0.54190567  0.75000000  1.0
  Y  Y18  1  0.45809433  0.91618867  0.75000000  1.0
  Y  Y19  1  0.08381133  0.54190567  0.75000000  1.0
  Cd  Cd20  1  0.88663487  0.11336513  0.25000000  1.0
  Cd  Cd21  1  0.88663487  0.77327073  0.25000000  1.0
  Cd  Cd22  1  0.22672927  0.11336513  0.25000000  1.0
  Cd  Cd23  1  0.11338849  0.88661151  0.75000000  1.0
  Cd  Cd24  1  0.11338849  0.22677598  0.75000000  1.0
  Cd  Cd25  1  0.77322402  0.88661151  0.75000000  1.0
  Fe  Fe26  1  0.33333300  0.66666700  0.25000000  1.0
  Fe  Fe27  1  0.66666700  0.33333300  0.75000000  1.0

Get direct link