DyEr3(Si4Tc3)2

High-Entropy Materials HEA

MP-ID: mp-3294670 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

DyEr3(Si4Tc3)2

MP-ID

mp-3294670

Elements

Sites

Density

8.5705

g/cm³

Volume

286.16

Å³

Cell a

6.7347

Cell b

6.7228

Cell c

6.7280

α Angle

69.98

β Angle

89.92

γ Angle

89.07

Space Group

Point Group

Crystal System

Triclinic

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
14.01	6.3213	1.0	(0,0,1)
19.10	4.6456	2.7	(1,1,0)
19.22	4.6190	14.9	(1,0,-1)
19.30	4.5985	14.8	(1,0,1)
19.43	4.5684	3.2	(1,-1,0)
20.72	4.2868	4.2	(1,1,1)
20.94	4.2418	7.6	(1,-1,-1)
26.47	3.3669	8.9	(2,0,0)
26.49	3.3651	18.1	(1,1,-1)
26.79	3.3277	17.3	(1,-1,1)
26.90	3.3149	16.4	(0,2,1)
28.24	3.1606	59.8	(0,0,2)
28.26	3.1578	16.6	(0,2,0)
29.86	2.9923	32.8	(1,2,1)
29.86	2.9920	37.3	(2,1,0)
29.98	2.9808	16.8	(1,1,2)
30.02	2.9771	9.8	(2,0,-1)
30.08	2.9710	15.5	(1,-1,-2)
30.13	2.9662	9.4	(2,0,1)
30.23	2.9562	39.3	(1,-2,-1)
30.29	2.9505	34.8	(2,-1,0)
30.98	2.8868	17.9	(2,1,1)
31.08	2.8776	21.5	(1,2,0)
31.21	2.8660	16.4	(1,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.78402

eV/atom

Energy/atom

-20.76937

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7694

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

0.9990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2765

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294670

Reference Citation

The crystal structure and related material properties of DyEr3(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3294670, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_DyEr3(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73467349
_cell_length_b   6.72276795
_cell_length_c   6.72803150
_cell_angle_alpha   69.97652237
_cell_angle_beta   89.92037874
_cell_angle_gamma   89.06883077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyEr3(Si4Tc3)2
_chemical_formula_sum   'Dy1 Er3 Si8 Tc6'
_cell_volume   286.16205192
_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  0.67004353  0.44404621  0.19068131  1.0
  Er  Er1  1  0.16982924  0.06033777  0.80591037  1.0
  Er  Er2  1  0.33371290  0.55769365  0.80802140  1.0
  Er  Er3  1  0.83264182  0.93790590  0.19126629  1.0
  Si  Si4  1  0.45217914  0.12929645  0.09782009  1.0
  Si  Si5  1  0.95061057  0.37705936  0.89656167  1.0
  Si  Si6  1  0.54906678  0.88105876  0.89887681  1.0
  Si  Si7  1  0.06227788  0.61236436  0.11080621  1.0
  Si  Si8  1  0.85703312  0.12647857  0.51256004  1.0
  Si  Si9  1  0.35130123  0.37503740  0.47323900  1.0
  Si  Si10  1  0.13605798  0.86454044  0.49555020  1.0
  Si  Si11  1  0.63930510  0.63308809  0.51274171  1.0
  Tc  Tc12  1  0.49878226  0.00439049  0.50117121  1.0
  Tc  Tc13  1  0.00116243  0.49890721  0.49980642  1.0
  Tc  Tc14  1  0.14403280  0.22436806  0.23670364  1.0
  Tc  Tc15  1  0.65385210  0.25841756  0.75942847  1.0
  Tc  Tc16  1  0.84804362  0.75577007  0.76629223  1.0
  Tc  Tc17  1  0.35006650  0.75924065  0.24256294  1.0

Get direct link