Dy9Er(GaSb)4

High-Entropy Materials HEA

MP-ID: mp-3296809 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Dy9Er(GaSb)4

MP-ID

mp-3296809

Elements

Sites

Density

8.3482

g/cm³

Volume

476.53

Å³

Cell a

8.5884

Cell b

8.5884

Cell c

7.9084

α Angle

89.99

β Angle

89.99

γ Angle

125.22

Space Group

C2/m

Point Group

2/m

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
11.60	7.6258	7.8	(1,-1,0)
16.89	5.2493	3.5	(1,0,1)
16.90	5.2473	3.4	(1,0,-1)
22.48	3.9542	2.2	(0,0,2)
22.50	3.9508	1.5	(1,1,0)
23.33	3.8129	15.6	(2,-2,0)
25.19	3.5349	35.9	(1,1,1)
25.20	3.5337	35.5	(1,1,-1)
25.86	3.4454	25.1	(1,0,2)
25.87	3.4442	25.8	(1,0,-2)
27.82	3.2071	6.5	(2,0,1)
27.83	3.2062	7.1	(2,0,-1)
30.80	2.9033	70.2	(2,-1,2)
30.80	2.9026	69.7	(2,-1,-2)
32.02	2.7955	48.1	(1,1,2)
32.03	2.7942	48.2	(1,1,-2)
32.62	2.7447	96.7	(2,-2,2)
32.64	2.7436	100.0	(3,-1,0)
33.46	2.6777	44.7	(3,-2,1)
33.47	2.6774	22.7	(3,-2,-1)
33.47	2.6774	22.7	(2,-3,1)
34.60	2.5923	76.3	(3,-1,1)
34.61	2.5918	38.3	(3,-1,-1)
34.61	2.5918	38.3	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.99367

eV/atom

Energy/atom

-27.12467

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1247

eV/atom

Volume/atom

26.47

Å³

c/a Ratio

0.9208

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9881

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

Dy · 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

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

4.3419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3608

smaller = more stable mixing

VEC

7.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296809

Reference Citation

The crystal structure and related material properties of Dy9Er(GaSb)4 were obtained from the Materials Project database (MP-ID: mp-3296809, 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_Dy9Er(GaSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58843431
_cell_length_b   8.58843376
_cell_length_c   7.90844168
_cell_angle_alpha   89.98821643
_cell_angle_beta   89.98821514
_cell_angle_gamma   125.22411294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Er(GaSb)4
_chemical_formula_sum   'Dy9 Er1 Ga4 Sb4'
_cell_volume   476.52855020
_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
  Dy  Dy0  1  0.04058648  0.29909726  0.33225583  1.0
  Dy  Dy1  1  0.95941352  0.70090274  0.66774417  1.0
  Dy  Dy2  1  0.45960512  0.20166178  0.83198455  1.0
  Dy  Dy3  1  0.79833822  0.54039488  0.16801545  1.0
  Dy  Dy4  1  0.54039488  0.79833822  0.16801545  1.0
  Dy  Dy5  1  0.20166178  0.45960512  0.83198455  1.0
  Dy  Dy6  1  0.70090274  0.95941352  0.66774417  1.0
  Dy  Dy7  1  0.29909726  0.04058648  0.33225583  1.0
  Dy  Dy8  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er9  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga10  1  0.37573988  0.37573988  0.12467321  1.0
  Ga  Ga11  1  0.62426012  0.62426012  0.87532679  1.0
  Ga  Ga12  1  0.12511696  0.12511696  0.62329274  1.0
  Ga  Ga13  1  0.87488304  0.87488304  0.37670726  1.0
  Sb  Sb14  1  0.79442637  0.20557363  0.00000000  1.0
  Sb  Sb15  1  0.20557363  0.79442637  0.00000000  1.0
  Sb  Sb16  1  0.70476354  0.29523646  0.50000000  1.0
  Sb  Sb17  1  0.29523646  0.70476354  0.50000000  1.0

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