TbDy(FeOs)2

High-Entropy Materials HEA

MP-ID: mp-3249616 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbDy(FeOs)2

MP-ID

mp-3249616

Elements

Sites

Density

12.9924

g/cm³

Volume

103.98

Å³

Cell a

5.2716

Cell b

5.2923

Cell c

5.2923

α Angle

59.23

β Angle

60.13

γ Angle

60.13

Space Group

Imm2

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
20.56	4.3208	23.7	(1,1,1)
20.67	4.2981	5.9	(0,0,1)
20.67	4.2981	5.9	(0,1,0)
23.59	3.7711	21.9	(0,1,1)
33.88	2.6458	15.3	(1,0,-1)
33.88	2.6458	30.6	(1,2,1)
33.88	2.6458	15.3	(1,-1,0)
34.01	2.6358	49.0	(2,1,1)
39.72	2.2692	72.8	(1,2,2)
39.78	2.2659	10.7	(0,1,2)
39.78	2.2659	10.7	(0,2,1)
40.13	2.2469	22.8	(2,1,0)
40.13	2.2469	22.8	(2,1,2)
40.31	2.2373	33.3	(1,1,-1)
40.31	2.2373	100.0	(1,2,0)
41.81	2.1604	39.3	(2,2,2)
42.04	2.1490	21.0	(0,0,2)
42.04	2.1490	21.0	(0,2,0)
48.27	1.8856	1.7	(0,2,2)
49.07	1.8565	1.6	(2,2,0)
49.07	1.8565	1.6	(2,0,2)
53.55	1.7114	2.0	(3,2,2)
55.14	1.6656	2.8	(2,1,-1)
55.14	1.6656	2.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.27338

eV/atom

Energy/atom

-33.27429

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2743

eV/atom

Volume/atom

17.33

Å³

c/a Ratio

1.0039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0555

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.048620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.6310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4318

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249616

Reference Citation

The crystal structure and related material properties of TbDy(FeOs)2 were obtained from the Materials Project database (MP-ID: mp-3249616, 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…

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Raw CIF Data

# generated using pymatgen
data_TbDy(FeOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27160848
_cell_length_b   5.29229916
_cell_length_c   5.29230015
_cell_angle_alpha   59.22851827
_cell_angle_beta   60.12925527
_cell_angle_gamma   60.12923811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy(FeOs)2
_chemical_formula_sum   'Tb1 Dy1 Fe2 Os2'
_cell_volume   103.98164946
_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  0.99759801  0.00240199  0.00240199  1.0
  Dy  Dy1  1  0.25263657  0.24736343  0.24736343  1.0
  Fe  Fe2  1  0.12524396  0.62501540  0.62501540  1.0
  Fe  Fe3  1  0.62472625  0.62501540  0.62501540  1.0
  Os  Os4  1  0.62489761  0.62519453  0.12501026  1.0
  Os  Os5  1  0.62489761  0.12501026  0.62519453  1.0

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