Tb5Dy5(Si3O)2

High-Entropy Materials HEA

MP-ID: mp-3294667 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5Dy5(Si3O)2

MP-ID

mp-3294667

Elements

Sites

Density

7.8894

g/cm³

Volume

380.47

Å³

Cell a

8.3967

Cell b

8.3961

Cell c

6.2317

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.17	7.2716	2.6	(1,0,-1,0)
12.17	7.2716	2.6	(1,-1,0,0)
12.17	7.2711	2.8	(0,1,-1,0)
21.16	4.1984	21.0	(2,-1,-1,0)
21.16	4.1981	42.8	(1,1,-2,0)
24.48	3.6358	53.7	(2,0,-2,0)
24.49	3.6355	26.5	(0,2,-2,0)
25.58	3.4819	36.1	(2,-1,-1,1)
25.58	3.4817	73.6	(1,1,-2,1)
28.65	3.1159	15.3	(0,0,0,2)
31.23	2.8640	100.0	(1,0,-1,2)
31.23	2.8640	50.2	(0,1,-1,2)
32.58	2.7485	50.2	(3,-1,-2,0)
32.58	2.7483	50.0	(2,1,-3,0)
32.58	2.7482	49.3	(1,2,-3,0)
35.70	2.5147	98.1	(3,-1,-2,1)
35.71	2.5146	49.1	(2,1,-3,1)
35.71	2.5146	49.1	(2,-3,1,1)
35.71	2.5146	98.4	(1,2,-3,1)
35.89	2.5021	81.4	(2,-1,-1,2)
35.89	2.5020	80.8	(1,1,-2,2)
35.89	2.5020	80.8	(1,-2,1,2)
37.09	2.4239	28.6	(3,0,-3,0)
37.09	2.4239	28.6	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-1.39771

eV/atom

Energy/atom

-22.54376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5438

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

0.7422

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2634

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7156

smaller = more stable mixing

VEC

7.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294667

Reference Citation

The crystal structure and related material properties of Tb5Dy5(Si3O)2 were obtained from the Materials Project database (MP-ID: mp-3294667, 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_Tb5Dy5(Si3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39674200
_cell_length_b   8.39609812
_cell_length_c   6.23171236
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00252516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Dy5(Si3O)2
_chemical_formula_sum   'Tb5 Dy5 Si6 O2'
_cell_volume   380.46551093
_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  0.76877748  0.76875174  0.25000000  1.0
  Tb  Tb1  1  0.76875866  1.00000000  0.75000000  1.0
  Tb  Tb2  1  0.00002474  0.23124826  0.25000000  1.0
  Tb  Tb3  1  0.00013074  0.76882844  0.75000000  1.0
  Tb  Tb4  1  0.23130231  0.23117156  0.75000000  1.0
  Dy  Dy5  1  0.23050827  0.00000000  0.25000000  1.0
  Dy  Dy6  1  0.66648491  0.33319549  0.00004160  1.0
  Dy  Dy7  1  0.33328742  0.66680451  0.49995840  1.0
  Dy  Dy8  1  0.33328742  0.66680451  0.00004160  1.0
  Dy  Dy9  1  0.66648491  0.33319549  0.49995840  1.0
  Si  Si10  1  0.39877714  0.00000000  0.75000000  1.0
  Si  Si11  1  0.39841322  0.39805660  0.25000000  1.0
  Si  Si12  1  0.00035662  0.60194340  0.25000000  1.0
  Si  Si13  1  0.99998606  0.39867568  0.75000000  1.0
  Si  Si14  1  0.60131038  0.60132432  0.75000000  1.0
  Si  Si15  1  0.60091064  1.00000000  0.25000000  1.0
  O  O16  1  0.00059903  1.00000000  0.49917679  1.0
  O  O17  1  0.00059903  1.00000000  0.00082321  1.0

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