Basic Information
Formula
SmCoC2
MP-ID
mp-999190
Elements
3
Sites
4
Density
7.7012
g/cm³
Volume
50.31
ų
Cell a
3.7157
Å
Cell b
3.7583
Å
Cell c
3.7583
Å
α Angle
106.55
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 23.95 | 3.7157 | 6.0 | (1,0,0) |
| 24.71 | 3.6025 | 29.9 | (0,1,0) |
| 29.66 | 3.0124 | 20.2 | (0,1,-1) |
| 34.68 | 2.5864 | 100.0 | (1,1,0) |
| 38.47 | 2.3400 | 24.6 | (1,1,-1) |
| 40.13 | 2.2472 | 17.0 | (0,1,1) |
| 47.27 | 1.9229 | 4.6 | (1,1,1) |
| 49.03 | 1.8579 | 11.9 | (2,0,0) |
| 49.73 | 1.8336 | 17.5 | (0,2,-1) |
| 50.68 | 1.8012 | 12.6 | (0,2,0) |
| 55.66 | 1.6512 | 7.0 | (2,1,0) |
| 55.92 | 1.6443 | 9.0 | (1,2,-1) |
| 56.80 | 1.6208 | 13.5 | (1,2,0) |
| 58.36 | 1.5813 | 6.3 | (2,1,-1) |
| 61.57 | 1.5062 | 1.2 | (0,2,-2) |
| 64.04 | 1.4539 | 3.1 | (0,2,1) |
| 65.15 | 1.4319 | 8.0 | (2,1,1) |
| 67.05 | 1.3959 | 7.6 | (1,2,-2) |
| 69.42 | 1.3539 | 12.2 | (1,2,1) |
| 72.42 | 1.3050 | 11.0 | (2,2,-1) |
| 73.19 | 1.2932 | 8.2 | (2,2,0) |
| 76.07 | 1.2512 | 1.1 | (0,3,-1) |
| 79.88 | 1.2008 | 3.3 | (0,3,0) |
| 81.11 | 1.1858 | 8.9 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.28056
eV/atom
Energy/atom
-7.85905
eV/atom
Energy above Hull
0.0159
eV/atom
Uncorrected Energy
-16.0562
eV/atom
Volume/atom
12.58
ų
c/a Ratio
1.0115
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
151.847
GPa
GVRH
90.299
GPa
Young's Modulus E
226.082
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.682
Vickers Hardness Est.
12.171
GPa
Ductility
Ductile
Anisotropy
0.352
Lame λ
91.648
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3520
Homogeneous Poisson ν
0.2520
Debye Temperature
687.0
K
Sound Velocity
3,802.4
m/s
Homogeneity
0.2520
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999190
Reference Citation
The crystal structure and related material properties of SmCoC2 were obtained from the Materials Project database (MP-ID: mp-999190, 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_SmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71570967
_cell_length_b 3.75827203
_cell_length_c 3.75827203
_cell_angle_alpha 106.55456621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoC2
_chemical_formula_sum 'Sm1 Co1 C2'
_cell_volume 50.30746464
_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
Sm Sm0 1 0.00000000 0.00333992 0.99666008 1.0
Co Co1 1 0.50000000 0.38873448 0.61126552 1.0
C C2 1 0.50000000 0.84946287 0.45653727 1.0
C C3 1 0.50000000 0.54346273 0.15053713 1.0
