BiI3

传统材料 TRA

MP-ID: mp-1008490 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BiI3

MP-ID

mp-1008490

Elements

Sites

Density

7.2829

g/cm³

Volume

134.45

Å³

Cell a

5.7504

Cell b

5.7504

Cell c

5.7504

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
18.90	4.6952	3.9	(1,1,1)
21.86	4.0661	2.1	(1,1,0)
31.11	2.8752	100.0	(2,1,1)
36.65	2.4520	2.6	(2,2,1)
44.57	2.0331	18.6	(2,2,0)
48.81	1.8657	1.2	(3,2,2)
50.17	1.8184	1.1	(3,2,1)
55.34	1.6600	39.1	(3,3,2)
64.86	1.4376	12.2	(4,2,2)
73.68	1.2858	16.9	(4,3,1)
82.11	1.1738	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.16697

eV/atom

Energy/atom

-2.28249

eV/atom

Energy above Hull

0.5994

eV/atom

Uncorrected Energy

-1.9982

eV/atom

Volume/atom

33.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

34.173

GPa

G_VRH

1.423

GPa

Young's Modulus E

4.211

GPa

Poisson Ratio ν

0.479

Pugh Ratio K/G

24.015

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-6.937

Lame λ

33.224

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

I · 0.750

Related Tasks

Related computation task IDs (5)

aaaciokj aaadwnpw aaadxgjk aaaescnm aaafcued

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008490

Reference Citation

The crystal structure and related material properties of BiI3 were obtained from the Materials Project database (MP-ID: mp-1008490, 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_BiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75037619
_cell_length_b   5.75037619
_cell_length_c   5.75037619
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiI3
_chemical_formula_sum   'Bi1 I3'
_cell_volume   134.45401464
_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
  Bi  Bi0  1  0.00000000  0.00000000  0.00000000  1.0
  I  I1  1  0.50000000  0.50000000  0.50000000  1.0
  I  I2  1  0.75000000  0.75000000  0.75000000  1.0
  I  I3  1  0.25000000  0.25000000  0.25000000  1.0

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