TbDy3(Tm4Bi3)4

High-Entropy Materials HEA

MP-ID: mp-3295184 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TbDy3(Tm4Bi3)4

MP-ID

mp-3295184

Elements

Sites

Density

10.7097

g/cm³

Volume

908.15

Å³

Cell a

8.1555

Cell b

9.3424

Cell c

11.9193

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
13.15	6.7309	1.1	(1,0,1)
14.86	5.9596	2.7	(0,0,2)
19.00	4.6712	1.9	(0,2,0)
21.80	4.0777	4.0	(2,0,0)
23.05	3.8583	4.1	(2,0,1)
23.05	3.8581	4.1	(2,0,-1)
23.18	3.8376	9.9	(1,2,1)
23.18	3.8375	10.0	(1,2,-1)
23.81	3.7373	4.2	(2,1,0)
24.21	3.6765	6.7	(0,2,2)
24.34	3.6562	1.8	(0,1,3)
24.93	3.5719	19.7	(1,0,3)
24.93	3.5717	19.6	(1,0,-3)
26.60	3.3517	1.8	(1,2,2)
26.60	3.3516	1.9	(1,2,-2)
26.72	3.3364	1.3	(1,1,3)
26.72	3.3362	1.3	(1,1,-3)
29.65	3.0130	13.6	(0,3,1)
29.99	2.9798	19.6	(0,0,4)
30.04	2.9748	92.8	(2,2,1)
30.04	2.9747	93.5	(2,2,-1)
31.44	2.8458	35.7	(2,0,3)
31.44	2.8456	35.2	(2,0,-3)
31.53	2.8374	78.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.77086

eV/atom

Energy/atom

-44.24386

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.2439

eV/atom

Volume/atom

28.38

Å³

c/a Ratio

1.4615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6849

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3795

smaller = more stable mixing

VEC

9.594

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295184

Reference Citation

The crystal structure and related material properties of TbDy3(Tm4Bi3)4 were obtained from the Materials Project database (MP-ID: mp-3295184, 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_TbDy3(Tm4Bi3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15548115
_cell_length_b   9.34243206
_cell_length_c   11.91926649
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99607302
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy3(Tm4Bi3)4
_chemical_formula_sum   'Tb1 Dy3 Tm16 Bi12'
_cell_volume   908.15308993
_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  0.31716896  0.25000000  0.21720918  1.0
  Dy  Dy1  1  0.81682850  0.25000000  0.28318658  1.0
  Dy  Dy2  1  0.68314057  0.75000000  0.78314203  1.0
  Dy  Dy3  1  0.18324424  0.75000000  0.71681448  1.0
  Tm  Tm4  1  0.35385900  0.75000000  0.21643703  1.0
  Tm  Tm5  1  0.85359894  0.75000000  0.28360642  1.0
  Tm  Tm6  1  0.64621740  0.25000000  0.78335077  1.0
  Tm  Tm7  1  0.14618940  0.25000000  0.71657966  1.0
  Tm  Tm8  1  0.69215224  0.56538030  0.06081881  1.0
  Tm  Tm9  1  0.19239631  0.93472263  0.43917691  1.0
  Tm  Tm10  1  0.30771538  0.06535045  0.93916847  1.0
  Tm  Tm11  1  0.80750373  0.43477425  0.56087791  1.0
  Tm  Tm12  1  0.30771538  0.43464955  0.93916847  1.0
  Tm  Tm13  1  0.80750373  0.06522575  0.56087791  1.0
  Tm  Tm14  1  0.69215224  0.93461970  0.06081881  1.0
  Tm  Tm15  1  0.19239631  0.56527737  0.43917691  1.0
  Tm  Tm16  1  0.47745517  0.25000000  0.48885948  1.0
  Tm  Tm17  1  0.97755016  0.25000000  0.01098696  1.0
  Tm  Tm18  1  0.52257972  0.75000000  0.51132148  1.0
  Tm  Tm19  1  0.02235307  0.75000000  0.98875846  1.0
  Bi  Bi20  1  0.40453392  0.75000000  0.96026098  1.0
  Bi  Bi21  1  0.90486378  0.75000000  0.53962976  1.0
  Bi  Bi22  1  0.59585965  0.25000000  0.03922553  1.0
  Bi  Bi23  1  0.09495563  0.25000000  0.46060193  1.0
  Bi  Bi24  1  0.56643688  0.99450441  0.32718795  1.0
  Bi  Bi25  1  0.06563168  0.50539042  0.17288459  1.0
  Bi  Bi26  1  0.43392754  0.49482014  0.67300134  1.0
  Bi  Bi27  1  0.93403768  0.00507475  0.82690065  1.0
  Bi  Bi28  1  0.43392754  0.00517986  0.67300134  1.0
  Bi  Bi29  1  0.93403768  0.49492525  0.82690065  1.0
  Bi  Bi30  1  0.56643688  0.50549559  0.32718795  1.0
  Bi  Bi31  1  0.06563168  0.99460958  0.17288459  1.0

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