PaBi3

Traditional Materials TRA

MP-ID: mp-973876 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PaBi3

MP-ID

mp-973876

Elements

Sites

Density

12.0547

g/cm³

Volume

236.37

Å³

Cell a

6.7012

Cell b

6.7012

Cell c

6.0781

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
29.39	3.0390	99.4	(0,0,0,2)
30.81	2.9017	21.9	(0,2,-2,0)
30.81	2.9017	21.9	(2,0,-2,0)
30.81	2.9017	21.9	(2,-2,0,0)
34.24	2.6186	100.0	(0,2,-2,1)
34.24	2.6186	100.0	(2,0,-2,1)
34.24	2.6186	100.0	(2,-2,0,1)
43.10	2.0987	17.9	(0,2,-2,2)
43.10	2.0987	17.9	(2,0,-2,2)
43.10	2.0987	17.9	(2,-2,0,2)
54.80	1.6753	17.7	(2,2,-4,0)
54.80	1.6753	17.7	(2,-4,2,0)
54.80	1.6753	17.7	(4,-2,-2,0)
55.30	1.6612	26.3	(0,2,-2,3)
55.30	1.6612	26.3	(2,0,-2,3)
55.30	1.6612	26.3	(2,-2,0,3)
60.97	1.5195	13.3	(0,0,0,4)
63.40	1.4671	23.1	(2,2,-4,2)
63.40	1.4671	23.1	(2,-4,2,2)
63.40	1.4671	23.1	(4,-2,-2,2)
64.19	1.4509	2.8	(0,4,-4,0)
64.19	1.4509	2.8	(4,0,-4,0)
64.19	1.4508	2.8	(4,-4,0,0)
66.23	1.4112	15.2	(0,4,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.10881

eV/atom

Energy/atom

-63.19952

eV/atom

Energy above Hull

0.0958

eV/atom

Uncorrected Energy

-63.1995

eV/atom

Volume/atom

29.55

Å³

c/a Ratio

0.9070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9597

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

Binary Alloy

Matrix Element

Bi · 0.750

Related Tasks

Related computation task IDs (5)

aaadofqe aaadvghr aaaekyir aaaeqaix aaafbhxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973876

Reference Citation

The crystal structure and related material properties of PaBi3 were obtained from the Materials Project database (MP-ID: mp-973876, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70116557
_cell_length_b   6.70117131
_cell_length_c   6.07807023
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99992233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaBi3
_chemical_formula_sum   'Pa2 Bi6'
_cell_volume   236.37293854
_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
  Pa  Pa0  1  0.33333300  0.66666700  0.74999900  1.0
  Pa  Pa1  1  0.66666700  0.33333300  0.25000000  1.0
  Bi  Bi2  1  0.17263070  0.34525940  0.25000000  1.0
  Bi  Bi3  1  0.65474060  0.82737030  0.25000000  1.0
  Bi  Bi4  1  0.17262970  0.82737030  0.25000000  1.0
  Bi  Bi5  1  0.82735955  0.65471910  0.74999900  1.0
  Bi  Bi6  1  0.34528090  0.17264145  0.74999900  1.0
  Bi  Bi7  1  0.82735955  0.17264145  0.74999900  1.0

Get direct link