Sm3Ag

Traditional Materials TRA

MP-ID: mp-979714 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Ag

MP-ID

mp-979714

Elements

Sites

Density

8.0279

g/cm³

Volume

231.23

Å³

Cell a

7.0146

Cell b

7.0146

Cell c

5.4264

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
21.96	4.0469	4.0	(1,0,-1,1)
29.41	3.0374	12.1	(2,-2,0,0)
29.41	3.0374	24.1	(2,0,-2,0)
33.01	2.7132	36.1	(0,0,0,2)
33.82	2.6505	50.0	(2,-2,0,1)
33.82	2.6505	100.0	(2,0,-2,1)
39.24	2.2961	1.2	(3,-1,-2,0)
44.79	2.0235	7.6	(2,-2,0,2)
44.79	2.0235	15.2	(2,0,-2,2)
47.95	1.8972	1.1	(3,0,-3,1)
52.16	1.7537	18.8	(4,-2,-2,0)
52.16	1.7537	9.4	(2,2,-4,0)
52.19	1.7527	1.1	(3,-1,-2,2)
59.48	1.5541	9.7	(2,-2,0,3)
59.48	1.5541	19.4	(2,0,-2,3)
61.01	1.5187	1.4	(4,-4,0,0)
61.01	1.5187	2.9	(4,0,-4,0)
63.13	1.4728	31.5	(4,-2,-2,2)
63.62	1.4625	22.8	(4,0,-4,1)
69.26	1.3566	4.1	(0,0,0,4)
71.14	1.3252	5.4	(4,0,-4,2)
76.98	1.2387	4.6	(2,0,-2,4)
83.03	1.1631	3.6	(4,-4,0,3)
83.03	1.1631	7.2	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

0.00581

eV/atom

Energy/atom

-27.63286

eV/atom

Energy above Hull

0.1570

eV/atom

Uncorrected Energy

-4.2286

eV/atom

Volume/atom

28.90

Å³

c/a Ratio

0.7736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5839

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 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

0.617

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadeiax aaadofyf aaadvgax aaaeqhen aaafbgdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979714

Reference Citation

The crystal structure and related material properties of Sm3Ag were obtained from the Materials Project database (MP-ID: mp-979714, 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_Sm3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01463689
_cell_length_b   7.01463689
_cell_length_c   5.42635200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Ag
_chemical_formula_sum   'Sm6 Ag2'
_cell_volume   231.23253851
_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  0.17401300  0.34802500  0.25000000  1.0
  Sm  Sm1  1  0.65197500  0.82598700  0.25000000  1.0
  Sm  Sm2  1  0.17401300  0.82598700  0.25000000  1.0
  Sm  Sm3  1  0.82598700  0.65197500  0.75000000  1.0
  Sm  Sm4  1  0.34802500  0.17401300  0.75000000  1.0
  Sm  Sm5  1  0.82598700  0.17401300  0.75000000  1.0
  Ag  Ag6  1  0.33333300  0.66666700  0.75000000  1.0
  Ag  Ag7  1  0.66666700  0.33333300  0.25000000  1.0

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