SmMn3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979923 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmMn3

MP-ID

mp-979923

Elements

Sites

Density

7.1980

g/cm³

Volume

145.42

Å³

Cell a

6.0229

Cell b

6.0229

Cell c

4.6289

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
17.00	5.2160	3.5	(1,0,-1,0)
25.73	3.4622	58.4	(1,0,-1,1)
29.67	3.0114	15.7	(2,-1,-1,0)
29.67	3.0114	7.9	(1,1,-2,0)
34.39	2.6080	37.0	(2,0,-2,0)
38.91	2.3145	37.6	(0,0,0,2)
39.67	2.2722	50.0	(2,-2,0,1)
39.67	2.2722	100.0	(2,0,-2,1)
46.04	1.9715	8.3	(3,-1,-2,0)
46.04	1.9715	4.1	(2,1,-3,0)
49.68	1.8351	11.9	(2,-1,-1,2)
50.31	1.8138	2.7	(3,-2,-1,1)
50.31	1.8138	5.3	(3,-1,-2,1)
52.64	1.7387	1.2	(3,-3,0,0)
52.64	1.7387	2.5	(3,0,-3,0)
52.89	1.7311	6.9	(2,-2,0,2)
52.89	1.7311	13.8	(2,0,-2,2)
56.54	1.6276	4.3	(3,0,-3,1)
61.59	1.5057	15.0	(4,-2,-2,0)
61.59	1.5057	7.5	(2,2,-4,0)
61.82	1.5008	6.8	(3,-1,-2,2)
61.82	1.5008	3.4	(2,1,-3,2)
62.80	1.4796	5.2	(1,0,-1,3)
67.36	1.3901	3.7	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

0.34615

eV/atom

Energy/atom

-18.09958

eV/atom

Energy above Hull

0.3462

eV/atom

Uncorrected Energy

-7.7050

eV/atom

Volume/atom

18.18

Å³

c/a Ratio

0.7686

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.4392

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.133680

μB/Å³

Elastic Properties

K_VRH

72.777

GPa

G_VRH

29.185

GPa

Young's Modulus E

77.231

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.494

Vickers Hardness Est.

1.941

GPa

Ductility

Brittle

Anisotropy

0.903

Lame λ

53.320

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

Mn · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9030

Homogeneous Poisson ν

0.3230

Debye Temperature

317.0

Sound Velocity

2,255.9

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (5)

aaadbppb aaadoeke aaadvrbj aaaepuda aaafbadw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979923

Reference Citation

The crystal structure and related material properties of SmMn3 were obtained from the Materials Project database (MP-ID: mp-979923, 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_SmMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02288886
_cell_length_b   6.02288886
_cell_length_c   4.62889800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMn3
_chemical_formula_sum   'Sm2 Mn6'
_cell_volume   145.41791029
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.25000000  1.0
  Sm  Sm1  1  0.33333300  0.66666700  0.75000000  1.0
  Mn  Mn2  1  0.85346500  0.14653500  0.75000000  1.0
  Mn  Mn3  1  0.29307000  0.14653500  0.75000000  1.0
  Mn  Mn4  1  0.85346500  0.70693000  0.75000000  1.0
  Mn  Mn5  1  0.14653500  0.85346500  0.25000000  1.0
  Mn  Mn6  1  0.70693000  0.85346500  0.25000000  1.0
  Mn  Mn7  1  0.14653500  0.29307000  0.25000000  1.0

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