CeRe3Si2Tc

High-Entropy Materials HEA

MP-ID: mp-3249475 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeRe3Si2Tc

MP-ID

mp-3249475

Elements

Sites

Density

12.0755

g/cm³

Volume

117.29

Å³

Cell a

7.1783

Cell b

7.1783

Cell c

4.1047

α Angle

90.00

β Angle

90.00

γ Angle

146.32

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.89	6.8705	100.0	(1,-1,0)
21.65	4.1047	7.5	(0,0,1)
22.33	3.9806	3.0	(0,1,0)
22.33	3.9806	3.0	(1,0,0)
25.27	3.5237	1.7	(1,-1,1)
25.94	3.4352	7.8	(2,-2,0)
29.00	3.0790	5.7	(1,-2,0)
29.00	3.0790	5.7	(2,-1,0)
31.30	2.8576	3.5	(1,0,1)
34.03	2.6344	12.7	(2,-2,1)
36.48	2.4631	78.3	(1,-2,1)
36.48	2.4631	78.3	(2,-1,1)
39.34	2.2902	12.8	(3,-3,0)
43.52	2.0795	34.3	(1,1,0)
44.13	2.0524	33.0	(0,0,2)
45.30	2.0017	25.3	(2,-3,1)
45.30	2.0017	25.3	(3,-2,1)
45.35	1.9999	2.7	(3,-3,1)
45.58	1.9903	9.2	(2,0,0)
46.16	1.9665	8.9	(1,-1,2)
49.11	1.8550	1.9	(1,1,1)
51.36	1.7789	1.3	(1,-3,0)
51.36	1.7789	1.3	(3,-1,0)
51.48	1.7752	3.1	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.52552

eV/atom

Energy/atom

-33.60905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6091

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

0.5718

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Re · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.0882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2729

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.528

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249475

Reference Citation

The crystal structure and related material properties of CeRe3Si2Tc were obtained from the Materials Project database (MP-ID: mp-3249475, 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_CeRe3Si2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17827299
_cell_length_b   7.17827420
_cell_length_c   4.10470505
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.32166195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeRe3Si2Tc
_chemical_formula_sum   'Ce1 Re3 Si2 Tc1'
_cell_volume   117.28619542
_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  0.00020605  0.99979395  0.00000000  1.0
  Re  Re1  1  0.30423459  0.69576541  0.00000000  1.0
  Re  Re2  1  0.81150076  0.18849924  0.50000000  1.0
  Re  Re3  1  0.69603446  0.30396554  0.00000000  1.0
  Si  Si4  1  0.41095096  0.58904904  0.50000000  1.0
  Si  Si5  1  0.58920686  0.41079314  0.50000000  1.0
  Tc  Tc6  1  0.18786732  0.81213268  0.50000000  1.0

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