Sm3Co

传统材料 TRA

MP-ID: mp-980752 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sm3Co

MP-ID

mp-980752

Elements

Sites

Density

7.8344

g/cm³

Volume

432.40

Å³

Cell a

6.9532

Cell b

9.7441

Cell c

6.3820

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
16.61	5.3388	1.0	(0,1,1)
18.87	4.7018	1.1	(1,0,1)
20.98	4.2346	1.6	(1,1,1)
26.34	3.3832	15.7	(1,2,1)
27.23	3.2744	18.7	(2,1,0)
27.96	3.1910	15.1	(0,0,2)
29.25	3.0530	19.2	(2,0,1)
30.69	2.9134	36.2	(2,1,1)
30.83	2.9002	37.3	(1,0,2)
30.89	2.8947	100.0	(0,3,1)
31.62	2.8300	38.3	(2,2,0)
32.20	2.7797	63.5	(1,1,2)
33.53	2.6724	37.0	(1,3,1)
33.57	2.6694	11.8	(0,2,2)
34.67	2.5870	61.6	(2,2,1)
36.04	2.4921	11.6	(1,2,2)
36.90	2.4360	5.7	(0,4,0)
37.91	2.3734	22.5	(2,3,0)
38.29	2.3509	2.6	(2,0,2)
39.43	2.2853	15.5	(2,1,2)
40.55	2.2246	1.2	(2,3,1)
41.45	2.1785	15.8	(3,0,1)
41.75	2.1633	2.1	(1,3,2)
41.76	2.1630	2.1	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.09237

eV/atom

Energy/atom

-5.41466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6258

eV/atom

Volume/atom

27.02

Å³

c/a Ratio

0.9179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0010

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

Sm · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadnoox aaadsevg aaaelevg aaaetotd aaafxaia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980752

Reference Citation

The crystal structure and related material properties of Sm3Co were obtained from the Materials Project database (MP-ID: mp-980752, 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_Sm3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95320922
_cell_length_b   9.74406005
_cell_length_c   6.38201792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Co
_chemical_formula_sum   'Sm12 Co4'
_cell_volume   432.39759369
_cell_formula_units_Z   4
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  0.45181001  0.75000000  0.14361627  1.0
  Sm  Sm1  1  0.16759340  0.07011495  0.18023414  1.0
  Sm  Sm2  1  0.16759340  0.42988505  0.18023414  1.0
  Sm  Sm3  1  0.66759240  0.07011495  0.31976586  1.0
  Sm  Sm4  1  0.66759240  0.42988505  0.31976586  1.0
  Sm  Sm5  1  0.95180901  0.75000000  0.35638373  1.0
  Sm  Sm6  1  0.04819099  0.25000000  0.64361627  1.0
  Sm  Sm7  1  0.33240760  0.57011495  0.68023514  1.0
  Sm  Sm8  1  0.33240760  0.92988505  0.68023514  1.0
  Sm  Sm9  1  0.83240760  0.57011495  0.81976586  1.0
  Sm  Sm10  1  0.83240760  0.92988505  0.81976586  1.0
  Sm  Sm11  1  0.54819099  0.25000000  0.85638373  1.0
  Co  Co12  1  0.88818891  0.25000000  0.04859303  1.0
  Co  Co13  1  0.38818891  0.25000000  0.45140697  1.0
  Co  Co14  1  0.61181109  0.75000000  0.54859403  1.0
  Co  Co15  1  0.11181009  0.75000000  0.95140697  1.0

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