CeY3(Si4Tc3)2

High-Entropy Materials HEA

MP-ID: mp-3294631 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CeY3(Si4Tc3)2

MP-ID

mp-3294631

Elements

Sites

Density

6.9166

g/cm³

Volume

292.78

Å³

Cell a

6.7566

Cell b

6.8386

Cell c

6.7616

α Angle

69.65

β Angle

89.90

γ Angle

88.34

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
13.11	6.7535	3.6	(1,0,0)
13.97	6.3392	7.6	(0,0,1)
15.88	5.5810	2.0	(0,1,1)
19.29	4.6019	2.4	(1,0,1)
19.38	4.5803	2.5	(1,-1,0)
20.46	4.3417	1.9	(1,1,1)
20.83	4.2636	6.2	(1,-1,-1)
22.91	3.8819	1.1	(0,1,-1)
26.21	3.4005	38.8	(1,1,-1)
26.39	3.3768	1.9	(2,0,0)
26.44	3.3706	1.3	(0,2,1)
26.76	3.3317	19.3	(1,-1,1)
27.84	3.2043	4.3	(0,2,0)
28.15	3.1696	38.6	(0,0,2)
29.29	3.0489	22.6	(1,2,1)
29.53	3.0253	35.0	(2,1,0)
29.76	3.0017	22.1	(1,1,2)
29.87	2.9913	5.2	(2,0,-1)
29.92	2.9864	9.8	(1,-1,-2)
29.95	2.9838	44.5	(1,-2,-1)
30.09	2.9695	12.9	(2,0,1)
30.29	2.9510	39.3	(2,-1,0)
30.52	2.9294	13.7	(1,2,0)
30.69	2.9131	10.2	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.73060

eV/atom

Energy/atom

-18.38391

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3839

eV/atom

Volume/atom

16.27

Å³

c/a Ratio

1.0007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2428

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000830

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

1.1631

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2938

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294631

Reference Citation

The crystal structure and related material properties of CeY3(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3294631, 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_CeY3(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75660746
_cell_length_b   6.83854558
_cell_length_c   6.76162641
_cell_angle_alpha   69.64645065
_cell_angle_beta   89.89706481
_cell_angle_gamma   88.34491849
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeY3(Si4Tc3)2
_chemical_formula_sum   'Ce1 Y3 Si8 Tc6'
_cell_volume   292.78350825
_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
  Ce  Ce0  1  0.16311999  0.94804975  0.18809197  1.0
  Y  Y1  1  0.33171888  0.43637682  0.19212184  1.0
  Y  Y2  1  0.83199954  0.05502622  0.81024576  1.0
  Y  Y3  1  0.66675736  0.56236797  0.80724065  1.0
  Si  Si4  1  0.56533211  0.11240369  0.11324737  1.0
  Si  Si5  1  0.35928724  0.62776262  0.50600013  1.0
  Si  Si6  1  0.85070422  0.87209502  0.47671553  1.0
  Si  Si7  1  0.04850147  0.38085692  0.89710649  1.0
  Si  Si8  1  0.14857733  0.12745428  0.52876706  1.0
  Si  Si9  1  0.64142660  0.36955991  0.49312961  1.0
  Si  Si10  1  0.94988870  0.62612452  0.09756043  1.0
  Si  Si11  1  0.43924491  0.88432609  0.88935307  1.0
  Tc  Tc12  1  0.85146276  0.25361688  0.24685658  1.0
  Tc  Tc13  1  0.35347445  0.26805885  0.76666516  1.0
  Tc  Tc14  1  0.15194112  0.74414914  0.75253808  1.0
  Tc  Tc15  1  0.64412431  0.72793631  0.23639117  1.0
  Tc  Tc16  1  0.50097247  0.00304695  0.50038240  1.0
  Tc  Tc17  1  0.00146653  0.50078704  0.49758570  1.0

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