SmBi3

传统材料 TRA

MP-ID: mp-978744 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmBi3

MP-ID

mp-978744

Elements

Sites

Density

10.5063

g/cm³

Volume

245.71

Å³

Cell a

6.8857

Cell b

6.8857

Cell c

5.9841

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 21)

2θ	d (Å)	I	hkl
21.03	4.2240	3.5	(1,0,-1,1)
29.86	2.9921	30.6	(0,0,0,2)
29.97	2.9816	22.4	(2,0,-2,0)
33.58	2.6687	100.0	(2,0,-2,1)
40.00	2.2539	1.5	(3,-1,-2,0)
42.82	2.1120	17.3	(2,0,-2,2)
48.24	1.8864	1.4	(3,0,-3,1)
50.71	1.8003	1.0	(3,-1,-2,2)
53.21	1.7214	17.9	(4,-2,-2,0)
55.42	1.6579	24.7	(2,0,-2,3)
62.04	1.4960	4.0	(0,0,0,4)
62.22	1.4921	22.6	(4,-2,-2,2)
62.28	1.4908	2.7	(4,0,-4,0)
64.41	1.4466	15.1	(4,0,-4,1)
70.42	1.3371	4.1	(2,0,-2,4)
70.59	1.3343	3.8	(4,0,-4,2)
80.42	1.1941	8.3	(4,0,-4,3)
86.11	1.1292	9.7	(4,-2,-2,4)
86.33	1.1269	1.5	(6,-2,-4,0)
87.91	1.1107	7.3	(2,0,-2,5)
88.23	1.1075	12.9	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-0.42042

eV/atom

Energy/atom

-51.73036

eV/atom

Energy above Hull

0.1555

eV/atom

Uncorrected Energy

-51.7304

eV/atom

Volume/atom

30.71

Å³

c/a Ratio

0.8691

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

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 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

0.538

Family

Binary Alloy

Matrix Element

Bi · 0.750

Related Tasks

Related computation task IDs (4)

aaadmgvo aaadvbyk aaaekopn aaaepkqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978744

Reference Citation

The crystal structure and related material properties of SmBi3 were obtained from the Materials Project database (MP-ID: mp-978744, 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_SmBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88565201
_cell_length_b   6.88565201
_cell_length_c   5.98409160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmBi3
_chemical_formula_sum   'Sm2 Bi6'
_cell_volume   245.70782985
_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
  Bi  Bi2  1  0.82499783  0.17500217  0.75000000  1.0
  Bi  Bi3  1  0.35000434  0.17500217  0.75000000  1.0
  Bi  Bi4  1  0.82499783  0.64999566  0.75000000  1.0
  Bi  Bi5  1  0.17500217  0.82499783  0.25000000  1.0
  Bi  Bi6  1  0.64999566  0.82499783  0.25000000  1.0
  Bi  Bi7  1  0.17500217  0.35000434  0.25000000  1.0

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