Dy2Er5(TmBi2)3

High-Entropy Materials HEA

MP-ID: mp-3293302 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Dy2Er5(TmBi2)3

MP-ID

mp-3293302

Elements

Sites

Density

10.6254

g/cm³

Volume

913.30

Å³

Cell a

8.1680

Cell b

9.3622

Cell c

11.9431

α Angle

90.01

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
13.13	6.7421	1.4	(1,0,1)
14.84	5.9716	1.7	(0,0,2)
18.96	4.6811	1.2	(0,2,0)
21.76	4.0840	2.8	(2,0,0)
23.02	3.8643	5.3	(2,0,1)
23.13	3.8453	6.6	(1,2,-1)
23.13	3.8450	6.7	(1,2,1)
23.77	3.7434	2.6	(2,1,0)
24.16	3.6844	2.3	(0,2,-2)
24.16	3.6838	2.2	(0,2,2)
24.88	3.5786	25.3	(1,0,3)
26.54	3.3585	1.1	(1,2,-2)
26.54	3.3580	1.1	(1,2,2)
29.58	3.0195	4.5	(0,3,-1)
29.59	3.0192	4.2	(0,3,1)
29.93	2.9858	12.5	(0,0,4)
29.98	2.9802	58.2	(2,2,-1)
29.99	2.9800	58.5	(2,2,1)
31.38	2.8507	44.4	(2,0,3)
31.46	2.8432	51.3	(1,2,-3)
31.47	2.8428	51.1	(1,2,3)
31.59	2.8322	27.0	(1,3,-1)
31.59	2.8319	27.3	(1,3,1)
31.91	2.8043	100.0	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.77855

eV/atom

Energy/atom

-43.90152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.9015

eV/atom

Volume/atom

28.54

Å³

c/a Ratio

1.4622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1570

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.375

Element Family

PostTransition-Noble

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3051

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8506

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

0.3782

smaller = more stable mixing

VEC

9.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9414

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293302

Reference Citation

The crystal structure and related material properties of Dy2Er5(TmBi2)3 were obtained from the Materials Project database (MP-ID: mp-3293302, 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_Dy2Er5(TmBi2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16803124
_cell_length_b   9.36217813
_cell_length_c   11.94313990
_cell_angle_alpha   90.01060536
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Er5(TmBi2)3
_chemical_formula_sum   'Dy4 Er10 Tm6 Bi12'
_cell_volume   913.29862161
_cell_formula_units_Z   2
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
  Dy  Dy0  1  0.31563719  0.24995537  0.21688465  1.0
  Dy  Dy1  1  0.81563719  0.25004463  0.28311535  1.0
  Dy  Dy2  1  0.68424278  0.74984530  0.78321993  1.0
  Dy  Dy3  1  0.18424278  0.75015470  0.71678007  1.0
  Er  Er4  1  0.35405456  0.75010027  0.21556490  1.0
  Er  Er5  1  0.85405456  0.74989973  0.28443510  1.0
  Er  Er6  1  0.64573754  0.25036000  0.78443724  1.0
  Er  Er7  1  0.14573754  0.24964000  0.71556276  1.0
  Er  Er8  1  0.69283702  0.56484983  0.06019782  1.0
  Er  Er9  1  0.19283702  0.93515017  0.43980218  1.0
  Er  Er10  1  0.30697747  0.06507616  0.93991493  1.0
  Er  Er11  1  0.80697747  0.43492384  0.56008507  1.0
  Er  Er12  1  0.30743246  0.43461861  0.94006985  1.0
  Er  Er13  1  0.80743246  0.06538139  0.55993015  1.0
  Tm  Tm14  1  0.69275547  0.93387138  0.06025335  1.0
  Tm  Tm15  1  0.19275547  0.56612862  0.43974665  1.0
  Tm  Tm16  1  0.47660431  0.25014439  0.48866821  1.0
  Tm  Tm17  1  0.97660431  0.24985561  0.01133179  1.0
  Tm  Tm18  1  0.52315991  0.75002166  0.51126599  1.0
  Tm  Tm19  1  0.02315991  0.74997834  0.98873401  1.0
  Bi  Bi20  1  0.40571688  0.75011714  0.95972059  1.0
  Bi  Bi21  1  0.90571688  0.74988286  0.54027941  1.0
  Bi  Bi22  1  0.59476226  0.24884303  0.04063569  1.0
  Bi  Bi23  1  0.09476226  0.25115697  0.45936431  1.0
  Bi  Bi24  1  0.56539394  0.99512272  0.32703661  1.0
  Bi  Bi25  1  0.06539394  0.50487728  0.17296339  1.0
  Bi  Bi26  1  0.43469078  0.49529707  0.67290208  1.0
  Bi  Bi27  1  0.93469078  0.00470293  0.82709792  1.0
  Bi  Bi28  1  0.43501227  0.00483281  0.67307048  1.0
  Bi  Bi29  1  0.93501227  0.49516719  0.82692952  1.0
  Bi  Bi30  1  0.56498614  0.50486124  0.32697626  1.0
  Bi  Bi31  1  0.06498614  0.99513876  0.17302374  1.0

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