SmB12

传统材料 TRA

MP-ID: mp-1004525 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SmB12

MP-ID

mp-1004525

Elements

Sites

Density

4.3390

g/cm³

Volume

107.19

Å³

Cell a

5.3320

Cell b

5.3320

Cell c

5.3320

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
20.40	4.3536	100.0	(1,0,0)
23.60	3.7703	79.4	(1,1,0)
33.62	2.6660	15.1	(0,1,-1)
33.62	2.6660	22.6	(1,0,-1)
33.62	2.6660	7.5	(2,1,1)
39.64	2.2736	64.6	(1,2,0)
39.64	2.2736	46.2	(1,-1,-1)
41.48	2.1768	8.3	(0,0,2)
41.48	2.1768	16.6	(0,2,0)
41.48	2.1768	8.3	(2,0,0)
48.28	1.8852	8.2	(2,0,2)
48.28	1.8852	4.1	(2,2,0)
52.93	1.7299	9.0	(0,2,-1)
52.93	1.7299	12.0	(1,0,-2)
52.93	1.7299	12.0	(3,2,2)
52.93	1.7299	3.0	(3,1,1)
54.41	1.6861	2.1	(1,-1,2)
54.41	1.6861	14.7	(2,1,3)
54.41	1.6861	6.3	(3,1,2)
54.41	1.6861	2.1	(3,2,1)
60.11	1.5392	15.8	(1,3,0)
60.11	1.5392	7.9	(3,2,3)
60.11	1.5392	7.9	(3,1,0)
64.18	1.4512	7.1	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.24102

eV/atom

Energy/atom

-9.30942

eV/atom

Energy above Hull

0.0383

eV/atom

Uncorrected Energy

-9.3094

eV/atom

Volume/atom

8.25

Å³

c/a Ratio

1.0000

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

B · 0.923

Element Family

N/A

Solute Fraction

0.077

Interstitial Fraction

0.923

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Binary Alloy

Matrix Element

B · 0.923

Related Tasks

Related computation task IDs (5)

aaadqenf aaadvfnk aaaemoww aaaepmwc aaafazly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1004525

Reference Citation

The crystal structure and related material properties of SmB12 were obtained from the Materials Project database (MP-ID: mp-1004525, 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_SmB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33202351
_cell_length_b   5.33202470
_cell_length_c   5.33202531
_cell_angle_alpha   60.00000871
_cell_angle_beta   60.00000139
_cell_angle_gamma   60.00000829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB12
_chemical_formula_sum   'Sm1 B12'
_cell_volume   107.19177749
_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
  B  B1  1  0.16268913  0.50000000  0.50000000  1.0
  B  B2  1  0.83731087  0.50000000  0.50000000  1.0
  B  B3  1  0.50000000  0.50000000  0.83731087  1.0
  B  B4  1  0.83731087  0.16268913  0.50000000  1.0
  B  B5  1  0.50000000  0.83731087  0.16268913  1.0
  B  B6  1  0.50000000  0.16268913  0.83731087  1.0
  B  B7  1  0.50000000  0.83731087  0.50000000  1.0
  B  B8  1  0.83731087  0.50000000  0.16268913  1.0
  B  B9  1  0.16268913  0.83731087  0.50000000  1.0
  B  B10  1  0.50000000  0.16268913  0.50000000  1.0
  B  B11  1  0.16268913  0.50000000  0.83731087  1.0
  B  B12  1  0.50000000  0.50000000  0.16268913  1.0

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