AcReSi2Tc3

High-Entropy Materials HEA

MP-ID: mp-3253173 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

AcReSi2Tc3

MP-ID

mp-3253173

Elements

Sites

Density

10.1155

g/cm³

Volume

125.32

Å³

Cell a

7.4111

Cell b

7.4111

Cell c

4.1907

α Angle

90.00

β Angle

90.00

γ Angle

147.01

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
12.46	7.1061	40.9	(1,-1,0)
21.20	4.1907	28.0	(0,0,1)
22.03	4.0349	25.9	(1,0,0)
24.66	3.6098	12.3	(1,-1,1)
25.06	3.5531	30.2	(2,-2,0)
28.37	3.1461	21.2	(1,-2,0)
28.37	3.1461	21.2	(2,-1,0)
30.76	2.9066	7.2	(0,1,1)
30.76	2.9066	7.2	(1,0,1)
33.05	2.7101	35.2	(2,-2,1)
35.69	2.5160	100.0	(1,-2,1)
35.69	2.5160	100.0	(2,-1,1)
37.99	2.3687	15.8	(3,-3,0)
38.21	2.3554	4.0	(2,-3,0)
38.21	2.3554	4.0	(3,-2,0)
42.99	2.1040	46.2	(1,1,0)
43.17	2.0954	45.7	(0,0,2)
43.91	2.0621	10.9	(3,-3,1)
44.10	2.0533	14.7	(2,-3,1)
44.10	2.0533	14.7	(3,-2,1)
44.93	2.0175	1.6	(0,2,0)
44.93	2.0175	1.6	(2,0,0)
45.11	2.0098	3.1	(1,-1,2)
48.41	1.8803	7.2	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.47496

eV/atom

Energy/atom

-31.40204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4020

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

0.5655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.429

Element Family

4d-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

72.8217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2799

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdckb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253173

Reference Citation

The crystal structure and related material properties of AcReSi2Tc3 were obtained from the Materials Project database (MP-ID: mp-3253173, 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_AcReSi2Tc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41105263
_cell_length_b   7.41105529
_cell_length_c   4.19072964
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.01329375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcReSi2Tc3
_chemical_formula_sum   'Ac1 Re1 Si2 Tc3'
_cell_volume   125.31502815
_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
  Ac  Ac0  1  0.00055573  0.99944427  0.00000000  1.0
  Re  Re1  1  0.30010191  0.69989809  0.00000000  1.0
  Si  Si2  1  0.59905025  0.40094975  0.50000000  1.0
  Si  Si3  1  0.40138571  0.59861429  0.50000000  1.0
  Tc  Tc4  1  0.80571216  0.19428784  0.50000000  1.0
  Tc  Tc5  1  0.19407035  0.80592965  0.50000000  1.0
  Tc  Tc6  1  0.69912490  0.30087510  0.00000000  1.0

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