Sr2Bi3

传统材料 TRA

MP-ID: mp-31150 · Space group: Pnna (#52)

Materials Project API

Basic Information

Formula

Sr2Bi3

MP-ID

mp-31150

Elements

Sites

Density

7.4264

g/cm³

Volume

717.47

Å³

Cell a

6.6610

Cell b

6.8693

Cell c

15.6802

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnna

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
11.29	7.8401	1.3	(0,0,2)
14.45	6.1307	3.3	(1,0,1)
18.55	4.7820	87.9	(1,1,0)
19.41	4.5740	47.3	(1,1,1)
21.61	4.1120	15.7	(1,0,3)
21.77	4.0825	3.0	(1,1,2)
22.68	3.9201	13.1	(0,0,4)
25.24	3.5281	19.9	(1,1,3)
25.94	3.4346	2.2	(0,2,0)
26.17	3.4047	59.3	(0,1,4)
28.37	3.1460	86.0	(0,2,2)
29.13	3.0654	63.7	(2,0,2)
29.46	3.0316	100.0	(1,1,4)
29.82	2.9965	26.3	(1,2,1)
30.37	2.9436	88.8	(2,1,1)
31.45	2.8447	45.9	(1,2,2)
31.53	2.8373	56.7	(1,0,5)
31.97	2.7993	45.5	(2,1,2)
34.01	2.6360	44.8	(1,2,3)
34.19	2.6224	28.2	(1,1,5)
34.31	2.6134	5.3	(0,0,6)
34.73	2.5833	7.8	(0,2,4)
35.36	2.5381	5.7	(2,0,4)
36.80	2.4426	6.0	(0,1,6)

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Energy Properties

Formation Energy/atom

-0.81235

eV/atom

Energy/atom

-41.97198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.9720

eV/atom

Volume/atom

35.87

Å³

c/a Ratio

2.3540

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Binary Alloy

Matrix Element

Bi · 0.600

Related Tasks

Related computation task IDs (5)

aaadoolm aaadwewv aaaekygm aaaeqmtx aaafbmkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31150

Reference Citation

The crystal structure and related material properties of Sr2Bi3 were obtained from the Materials Project database (MP-ID: mp-31150, 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_Sr2Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66097917
_cell_length_b   6.86928099
_cell_length_c   15.68021786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Bi3
_chemical_formula_sum   'Sr8 Bi12'
_cell_volume   717.46620580
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.94103069  0.00000000  0.75000000  1.0
  Sr  Sr1  1  0.55896931  0.50000000  0.75000000  1.0
  Sr  Sr2  1  0.05896931  0.00000000  0.25000000  1.0
  Sr  Sr3  1  0.44103069  0.50000000  0.25000000  1.0
  Sr  Sr4  1  0.75000000  0.75000000  0.00010347  1.0
  Sr  Sr5  1  0.75000000  0.25000000  0.49989653  1.0
  Sr  Sr6  1  0.25000000  0.25000000  -0.00010347  1.0
  Sr  Sr7  1  0.25000000  0.75000000  0.50010347  1.0
  Bi  Bi8  1  0.75000000  0.75000000  0.57248799  1.0
  Bi  Bi9  1  0.75000000  0.25000000  0.92751201  1.0
  Bi  Bi10  1  0.25000000  0.25000000  0.42751201  1.0
  Bi  Bi11  1  0.25000000  0.75000000  0.07248799  1.0
  Bi  Bi12  1  0.42192839  0.93679175  0.84513198  1.0
  Bi  Bi13  1  0.42192839  0.06320825  0.65486802  1.0
  Bi  Bi14  1  0.07807161  0.43679175  0.65486802  1.0
  Bi  Bi15  1  0.07807161  0.56320825  0.84513198  1.0
  Bi  Bi16  1  0.57807161  0.06320825  0.15486802  1.0
  Bi  Bi17  1  0.57807161  0.93679175  0.34513198  1.0
  Bi  Bi18  1  0.92192839  0.56320825  0.34513198  1.0
  Bi  Bi19  1  0.92192839  0.43679175  0.15486802  1.0

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