TiCo2Si2Mo

High-Entropy Materials HEA

MP-ID: mp-3294856 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

TiCo2Si2Mo

MP-ID

mp-3294856

Elements

Sites

Density

7.0305

g/cm³

Volume

150.14

Å³

Cell a

3.5661

Cell b

6.0944

Cell c

6.9085

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

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
19.42	4.5702	19.3	(0,1,1)
25.79	3.4542	4.6	(0,0,2)
28.16	3.1688	9.4	(1,0,1)
29.01	3.0779	9.0	(1,1,0)
29.31	3.0472	6.0	(0,2,0)
29.73	3.0051	2.9	(0,1,2)
31.83	2.8115	8.4	(1,1,1)
38.87	2.3166	34.9	(1,2,0)
39.20	2.2980	100.0	(1,1,2)
39.43	2.2851	20.2	(0,2,2)
41.10	2.1964	80.4	(1,2,1)
41.94	2.1542	34.3	(0,1,3)
46.60	1.9490	29.7	(0,3,1)
46.97	1.9345	34.4	(1,0,3)
47.24	1.9240	6.7	(1,2,2)
49.43	1.8439	13.1	(1,1,3)
49.62	1.8372	9.1	(0,2,3)
51.23	1.7831	36.4	(2,0,0)
51.79	1.7652	1.9	(1,3,0)
52.24	1.7511	13.0	(0,3,2)
53.02	1.7271	3.5	(0,0,4)
53.59	1.7102	5.2	(1,3,1)
55.28	1.6617	2.5	(0,1,4)
55.30	1.6611	2.4	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.62571

eV/atom

Energy/atom

-14.46333

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4633

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

1.9373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4751

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1802

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294856

Reference Citation

The crystal structure and related material properties of TiCo2Si2Mo were obtained from the Materials Project database (MP-ID: mp-3294856, 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…

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Raw CIF Data

# generated using pymatgen
data_TiCo2Si2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56610361
_cell_length_b   6.09439595
_cell_length_c   6.90846661
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Si2Mo
_chemical_formula_sum   'Ti2 Co4 Si4 Mo2'
_cell_volume   150.14341404
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.25000000  0.52085640  0.68136452  1.0
  Ti  Ti1  1  0.75000000  0.97914360  0.18136452  1.0
  Co  Co2  1  0.25000000  0.64494993  0.06154830  1.0
  Co  Co3  1  0.75000000  0.36294564  0.93507175  1.0
  Co  Co4  1  0.25000000  0.13705436  0.43507175  1.0
  Co  Co5  1  0.75000000  0.85505007  0.56154830  1.0
  Si  Si6  1  0.75000000  0.73111246  0.87914261  1.0
  Si  Si7  1  0.25000000  0.76888754  0.37914261  1.0
  Si  Si8  1  0.75000000  0.22332524  0.61903643  1.0
  Si  Si9  1  0.25000000  0.27667476  0.11903643  1.0
  Mo  Mo10  1  0.25000000  0.02477496  0.82383639  1.0
  Mo  Mo11  1  0.75000000  0.47522504  0.32383639  1.0

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