Tm2Fe2Si2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-9211 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tm2Fe2Si2C

MP-ID

mp-9211

Elements

Sites

Density

8.2213

g/cm³

Volume

104.57

Å³

Cell a

5.5847

Cell b

5.5847

Cell c

6.6422

α Angle

53.51

β Angle

53.51

γ Angle

40.77

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
17.27	5.1344	9.0	(1,1,1)
21.97	4.0466	16.8	(1,1,0)
25.40	3.5065	70.9	(1,0,0)
26.85	3.3211	32.5	(1,1,2)
34.72	2.5837	73.2	(2,1,1)
34.72	2.5837	26.5	(1,0,-1)
34.95	2.5672	19.6	(2,2,2)
34.95	2.5672	24.1	(0,0,2)
35.93	2.4995	32.4	(2,2,1)
35.93	2.4994	30.1	(1,1,-1)
37.29	2.4113	28.8	(2,1,2)
37.29	2.4113	100.0	(1,0,2)
40.70	2.2169	31.0	(2,1,0)
42.32	2.1356	23.9	(2,2,3)
42.32	2.1356	3.3	(1,1,3)
46.69	1.9453	34.1	(1,-1,0)
49.43	1.8439	2.1	(3,2,2)
49.43	1.8439	1.3	(1,0,-2)
50.15	1.8191	1.3	(2,0,1)
52.17	1.7533	3.6	(2,0,0)
52.67	1.7378	11.3	(3,2,3)
52.83	1.7329	6.0	(3,2,1)
52.83	1.7329	19.2	(2,1,-1)
53.00	1.7279	1.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.70087

eV/atom

Energy/atom

-7.27039

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2704

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

1.1894

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

K_VRH

139.272

GPa

G_VRH

84.491

GPa

Young's Modulus E

210.837

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.648

Vickers Hardness Est.

11.937

GPa

Ductility

Ductile

Anisotropy

0.413

Lame λ

82.945

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.0935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4120

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4130

Homogeneous Poisson ν

0.2480

Debye Temperature

611.6

Sound Velocity

3,558.1

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (5)

aaadmphk aaadxllp aaaeuwsh aaaeyyao aaafihxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9211

Reference Citation

The crystal structure and related material properties of Tm2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-9211, 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_Tm2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58469848
_cell_length_b   5.58469848
_cell_length_c   6.64215029
_cell_angle_alpha   53.51057429
_cell_angle_beta   53.51057429
_cell_angle_gamma   40.77069292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Fe2Si2C
_chemical_formula_sum   'Tm2 Fe2 Si2 C1'
_cell_volume   104.57375921
_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
  Tm  Tm0  1  0.55903500  0.55903500  0.70760600  1.0
  Tm  Tm1  1  0.44096500  0.44096500  0.29239400  1.0
  Fe  Fe2  1  0.20244800  0.20244800  0.90216800  1.0
  Fe  Fe3  1  0.79755200  0.79755200  0.09783200  1.0
  Si  Si4  1  0.15890000  0.15890000  0.28912300  1.0
  Si  Si5  1  0.84110000  0.84110000  0.71087700  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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