Sm3Hg

Traditional Materials TRA

MP-ID: mp-978795 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3Hg

MP-ID

mp-978795

Elements

Sites

Density

9.4834

g/cm³

Volume

114.11

Å³

Cell a

6.0688

Cell b

6.0688

Cell c

6.0688

α Angle

133.91

β Angle

133.91

γ Angle

67.23

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 14)

2θ	d (Å)	I	hkl
20.66	4.3002	1.6	(1,0,0)
31.99	2.7980	100.0	(1,1,0)
35.53	2.5269	18.9	(2,2,-2)
37.87	2.3758	31.8	(1,-1,1)
52.90	1.7309	24.4	(3,1,-1)
54.63	1.6800	11.1	(0,0,2)
61.58	1.5059	15.5	(3,3,-2)
64.72	1.4403	26.7	(2,0,1)
66.88	1.3990	12.1	(2,2,0)
75.20	1.2635	2.2	(4,4,-4)
80.93	1.1879	3.6	(2,-2,2)
86.86	1.1214	12.3	(4,2,-1)
87.43	1.1155	6.1	(5,3,-3)
89.66	1.0935	5.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.19657

eV/atom

Energy/atom

-34.83822

eV/atom

Energy above Hull

0.0256

eV/atom

Uncorrected Energy

-34.8382

eV/atom

Volume/atom

28.53

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

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

0.624

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadpfie aaaduogt aaaemppc aaaetcei aaafblhk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978795

Reference Citation

The crystal structure and related material properties of Sm3Hg were obtained from the Materials Project database (MP-ID: mp-978795, 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_Sm3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06881439
_cell_length_b   6.06881439
_cell_length_c   6.06881439
_cell_angle_alpha   133.90660275
_cell_angle_beta   133.90660275
_cell_angle_gamma   67.23392258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Hg
_chemical_formula_sum   'Sm3 Hg1'
_cell_volume   114.10692017
_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  0.74999900  0.25000000  0.49999900  1.0
  Sm  Sm1  1  0.25000000  0.74999900  0.49999900  1.0
  Sm  Sm2  1  0.50000000  0.50000000  -0.00000000  1.0
  Hg  Hg3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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