Dy3Er7(GaBi2)2

High-Entropy Materials HEA

MP-ID: mp-3293337 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Dy3Er7(GaBi2)2

MP-ID

mp-3293337

Elements

Sites

Density

9.9099

g/cm³

Volume

882.62

Å³

Cell a

8.0358

Cell b

9.1636

Cell c

11.9861

α Angle

90.00

β Angle

90.03

γ Angle

90.00

Space Group

P2_1/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
13.26	6.6760	7.9	(1,0,-1)
13.27	6.6732	9.2	(1,0,1)
14.78	5.9930	1.6	(0,0,2)
19.37	4.5818	3.8	(0,2,0)
22.12	4.0179	4.9	(2,0,0)
23.35	3.8101	1.8	(2,0,-1)
23.35	3.8090	1.7	(2,0,1)
24.88	3.5782	8.9	(1,0,-3)
24.89	3.5769	8.8	(1,0,3)
25.32	3.5181	3.7	(2,1,-1)
25.32	3.5173	3.6	(2,1,1)
26.89	3.3160	9.0	(1,2,-2)
26.89	3.3153	9.0	(1,2,2)
28.46	3.1364	2.2	(2,1,-2)
28.47	3.1352	2.2	(2,1,2)
29.57	3.0209	1.8	(2,2,0)
29.82	2.9965	9.1	(0,0,4)
30.51	2.9295	95.3	(2,2,-1)
30.52	2.9291	94.9	(2,2,1)
31.33	2.8552	34.2	(1,3,0)
31.41	2.8481	3.5	(0,1,4)
31.57	2.8338	22.8	(2,0,-3)
31.59	2.8324	23.3	(2,0,3)
31.73	2.8201	100.0	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.75756

eV/atom

Energy/atom

-37.65244

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6524

eV/atom

Volume/atom

27.58

Å³

c/a Ratio

1.4916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2820

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6589

J/mol·K

Ω Parameter

11.7026

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3520

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293337

Reference Citation

The crystal structure and related material properties of Dy3Er7(GaBi2)2 were obtained from the Materials Project database (MP-ID: mp-3293337, 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_Dy3Er7(GaBi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03584375
_cell_length_b   9.16359887
_cell_length_c   11.98607135
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.02662845
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Er7(GaBi2)2
_chemical_formula_sum   'Dy6 Er14 Ga4 Bi8'
_cell_volume   882.62122168
_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  0.66946390  0.75000000  0.71298943  1.0
  Dy  Dy1  1  0.33053610  0.25000000  0.28701057  1.0
  Dy  Dy2  1  0.16995710  0.25000000  0.78629028  1.0
  Dy  Dy3  1  0.83004290  0.75000000  0.21370972  1.0
  Dy  Dy4  1  0.14577869  0.75000000  0.79487976  1.0
  Dy  Dy5  1  0.85422131  0.25000000  0.20512024  1.0
  Er  Er6  1  0.64608562  0.25000000  0.70485544  1.0
  Er  Er7  1  0.35391438  0.75000000  0.29514456  1.0
  Er  Er8  1  0.53732278  0.75000000  0.00278516  1.0
  Er  Er9  1  0.46267722  0.25000000  0.99721484  1.0
  Er  Er10  1  0.03780841  0.25000000  0.49739081  1.0
  Er  Er11  1  0.96219159  0.75000000  0.50260919  1.0
  Er  Er12  1  0.81998518  0.44532410  0.93727309  1.0
  Er  Er13  1  0.18001482  0.55467590  0.06272691  1.0
  Er  Er14  1  0.32000991  0.55478608  0.56221094  1.0
  Er  Er15  1  0.18001482  0.94532410  0.06272691  1.0
  Er  Er16  1  0.67999009  0.44521392  0.43778906  1.0
  Er  Er17  1  0.81998518  0.05467590  0.93727309  1.0
  Er  Er18  1  0.67999009  0.05478608  0.43778906  1.0
  Er  Er19  1  0.32000991  0.94521392  0.56221094  1.0
  Ga  Ga20  1  0.90748543  0.75000000  0.97490792  1.0
  Ga  Ga21  1  0.09251457  0.25000000  0.02509208  1.0
  Ga  Ga22  1  0.40820876  0.25000000  0.52612975  1.0
  Ga  Ga23  1  0.59179124  0.75000000  0.47387025  1.0
  Bi  Bi24  1  0.93742843  0.00940636  0.67397445  1.0
  Bi  Bi25  1  0.06257157  0.99059364  0.32602555  1.0
  Bi  Bi26  1  0.43892702  0.99140173  0.82548122  1.0
  Bi  Bi27  1  0.06257157  0.50940636  0.32602555  1.0
  Bi  Bi28  1  0.56107298  0.00859827  0.17451878  1.0
  Bi  Bi29  1  0.93742843  0.49059364  0.67397445  1.0
  Bi  Bi30  1  0.56107298  0.49140173  0.17451878  1.0
  Bi  Bi31  1  0.43892702  0.50859827  0.82548122  1.0

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