SmGe3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-979013 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmGe3

MP-ID

mp-979013

Elements

Sites

Density

7.2206

g/cm³

Volume

169.39

Å³

Cell a

6.1236

Cell b

6.1236

Cell c

5.2161

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
23.93	3.7187	21.7	(1,0,-1,1)
29.17	3.0618	4.7	(2,-1,-1,0)
29.17	3.0618	2.3	(1,1,-2,0)
33.80	2.6516	22.8	(2,0,-2,0)
34.39	2.6080	31.3	(0,0,0,2)
38.07	2.3637	100.0	(2,0,-2,1)
45.24	2.0044	3.8	(3,-1,-2,0)
45.24	2.0044	1.9	(2,1,-3,0)
45.70	1.9854	4.2	(2,-1,-1,2)
48.67	1.8710	1.3	(3,-1,-2,1)
48.99	1.8594	15.9	(2,0,-2,2)
54.84	1.6742	1.1	(3,-3,0,1)
54.84	1.6742	2.2	(3,0,-3,1)
55.63	1.6522	2.2	(1,0,-1,3)
58.04	1.5893	3.7	(3,-1,-2,2)
58.04	1.5893	1.8	(2,1,-3,2)
60.47	1.5309	9.9	(4,-2,-2,0)
60.47	1.5309	5.0	(2,2,-4,0)
64.04	1.4540	21.4	(2,0,-2,3)
65.99	1.4156	1.6	(4,-3,-1,1)
65.99	1.4156	3.2	(4,-1,-3,1)
71.11	1.3258	1.5	(4,0,-4,0)
71.45	1.3203	12.0	(4,-2,-2,2)
71.45	1.3203	6.0	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.39515

eV/atom

Energy/atom

-5.04207

eV/atom

Energy above Hull

0.1007

eV/atom

Uncorrected Energy

-5.0421

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

0.8518

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

65.983

GPa

G_VRH

17.126

GPa

Young's Modulus E

47.287

GPa

Poisson Ratio ν

0.381

Pugh Ratio K/G

3.853

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.058

Lame λ

54.566

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Binary Alloy

Matrix Element

Ge · 0.750

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.0580

Homogeneous Poisson ν

0.3810

Debye Temperature

222.8

Sound Velocity

1,738.7

m/s

Homogeneity

0.3810

Related Tasks

Related computation task IDs (5)

aaadoekz aaadvvgm aaaeacyh aaaeqcrf aaafbbug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979013

Reference Citation

The crystal structure and related material properties of SmGe3 were obtained from the Materials Project database (MP-ID: mp-979013, 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_SmGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12356848
_cell_length_b   6.12356848
_cell_length_c   5.21606400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGe3
_chemical_formula_sum   'Sm2 Ge6'
_cell_volume   169.38801472
_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  0.33333300  0.66666700  0.75000000  1.0
  Sm  Sm1  1  0.66666700  0.33333300  0.25000000  1.0
  Ge  Ge2  1  0.14828900  0.29657700  0.25000000  1.0
  Ge  Ge3  1  0.70342300  0.85171100  0.25000000  1.0
  Ge  Ge4  1  0.14828900  0.85171100  0.25000000  1.0
  Ge  Ge5  1  0.85171100  0.70342300  0.75000000  1.0
  Ge  Ge6  1  0.29657700  0.14828900  0.75000000  1.0
  Ge  Ge7  1  0.85171100  0.14828900  0.75000000  1.0

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