Basic Information
Formula
Tm2Fe2Si2C
MP-ID
mp-9211
Elements
4
Sites
7
Density
8.2213
g/cm³
Volume
104.57
ų
Cell a
5.5847
Å
Cell b
5.5847
Å
Cell c
6.6422
Å
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
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.1894
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0069
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
KVRH
139.272
GPa
GVRH
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4130
Homogeneous Poisson ν
0.2480
Debye Temperature
611.6
K
Sound Velocity
3,558.1
m/s
Homogeneity
0.2480
Related Tasks
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
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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
