CrSi2Tc

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093862 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CrSi2Tc

MP-ID

mp-1093862

Elements

Sites

Density

0.5118

g/cm³

Volume

668.87

Å³

Cell a

9.8729

Cell b

9.8729

Cell c

9.8729

α Angle

122.81

β Angle

119.22

γ Angle

88.28

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.84	8.1645	100.0	(1,0,0)
11.25	7.8624	4.3	(0,1,0)
12.49	7.0851	36.6	(1,1,-1)
12.90	6.8651	3.2	(0,0,1)
17.76	4.9946	16.3	(1,-1,1)
17.99	4.9303	3.1	(1,1,0)
18.78	4.7253	2.7	(1,-1,-1)
20.80	4.2701	22.1	(2,1,-1)
21.03	4.2251	1.1	(1,2,-1)
21.07	4.2159	2.1	(1,0,1)
21.73	4.0897	7.8	(0,1,1)
21.77	4.0823	19.7	(2,0,0)
22.62	3.9312	3.5	(0,2,0)
25.14	3.5426	6.8	(2,2,-2)
25.96	3.4326	2.5	(0,0,2)
27.52	3.2415	10.7	(2,-1,1)
27.65	3.2257	1.1	(2,1,0)
28.17	3.1682	4.2	(1,2,0)
28.35	3.1481	1.0	(2,2,-1)
28.90	3.0891	3.9	(1,1,1)
30.95	2.8895	7.8	(3,1,-1)
31.56	2.8345	1.5	(1,3,-1)
32.85	2.7264	6.6	(3,2,-2)
32.91	2.7215	6.6	(3,0,0)

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Energy Properties

Formation Energy/atom

2.73570

eV/atom

Energy/atom

-11.91069

eV/atom

Energy above Hull

3.1519

eV/atom

Uncorrected Energy

-5.0508

eV/atom

Volume/atom

167.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0688

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1039

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (1)

aaaczwuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093862

Reference Citation

The crystal structure and related material properties of CrSi2Tc were obtained from the Materials Project database (MP-ID: mp-1093862, 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_CrSi2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87286949
_cell_length_b   9.87286949
_cell_length_c   9.87286949
_cell_angle_alpha   122.80990451
_cell_angle_beta   119.21831808
_cell_angle_gamma   88.28131437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Tc
_chemical_formula_sum   'Cr1 Si2 Tc1'
_cell_volume   668.86809783
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.00000000  0.25576000  0.25576000  1.0
  Si  Si2  1  0.00000000  0.74424000  0.74424000  1.0
  Tc  Tc3  1  0.00000000  0.50000000  0.50000000  1.0

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