SmC6

传统材料 TRA

MP-ID: mp-1025297 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmC6

MP-ID

mp-1025297

Elements

Sites

Density

4.9153

g/cm³

Volume

75.14

Å³

Cell a

4.3131

Cell b

4.3131

Cell c

4.6641

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.03	4.6641	12.4	(0,0,0,1)
23.82	3.7353	95.0	(1,0,-1,0)
30.66	2.9155	100.0	(1,0,-1,1)
38.61	2.3321	17.8	(0,0,0,2)
41.89	2.1566	4.6	(1,1,-2,0)
41.89	2.1566	9.3	(2,-1,-1,0)
45.87	1.9782	33.1	(1,0,-1,2)
46.39	1.9574	44.9	(2,-1,-1,1)
48.76	1.8676	9.2	(2,0,-2,0)
48.76	1.8676	4.6	(2,-2,0,0)
52.80	1.7338	14.6	(2,0,-2,1)
52.80	1.7338	7.3	(2,-2,0,1)
58.27	1.5833	11.4	(2,-1,-1,2)
59.45	1.5547	1.2	(0,0,0,3)
63.85	1.4578	12.3	(2,0,-2,2)
64.97	1.4353	11.7	(1,0,-1,3)
66.19	1.4118	3.7	(2,1,-3,0)
66.19	1.4118	3.7	(3,-1,-2,0)
66.19	1.4118	3.7	(3,-2,-1,0)
69.57	1.3513	6.4	(2,1,-3,1)
69.57	1.3513	6.4	(3,-1,-2,1)
69.57	1.3513	6.4	(3,-2,-1,1)
75.37	1.2611	3.4	(1,1,-2,3)
75.37	1.2611	6.7	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.06245

eV/atom

Energy/atom

-12.83622

eV/atom

Energy above Hull

0.0773

eV/atom

Uncorrected Energy

-12.8362

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.0814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.857

Element Family

N/A

Solute Fraction

0.143

Interstitial Fraction

0.857

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

Binary Alloy

Matrix Element

C · 0.857

Related Tasks

Related computation task IDs (5)

aaadomnd aaadwerd aaaemhon aaaeptfy aaafbjoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025297

Reference Citation

The crystal structure and related material properties of SmC6 were obtained from the Materials Project database (MP-ID: mp-1025297, 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_SmC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31311205
_cell_length_b   4.31311205
_cell_length_c   4.66410286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmC6
_chemical_formula_sum   'Sm1 C6'
_cell_volume   75.14157206
_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  -0.00000000  -0.00000000  1.0
  C  C1  1  0.66710316  0.66710316  0.50000000  1.0
  C  C2  1  0.33289684  0.33289684  0.50000000  1.0
  C  C3  1  -0.00000000  0.33289684  0.50000000  1.0
  C  C4  1  0.00000000  0.66710316  0.50000000  1.0
  C  C5  1  0.33289684  -0.00000000  0.50000000  1.0
  C  C6  1  0.66710316  0.00000000  0.50000000  1.0

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