Pa4Bi5

Traditional Materials TRA

MP-ID: mp-3292487 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pa4Bi5

MP-ID

mp-3292487

Elements

Sites

Density

12.3752

g/cm³

Volume

528.42

Å³

Cell a

9.8103

Cell b

9.8103

Cell c

6.3400

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
20.91	4.2480	2.1	(2,0,-2,0)
27.78	3.2112	1.5	(3,-1,-2,0)
28.15	3.1700	8.1	(0,0,0,2)
31.22	2.8647	18.1	(3,-1,-2,1)
31.22	2.8647	36.3	(2,1,-3,1)
31.59	2.8320	100.0	(3,0,-3,0)
33.66	2.6624	35.3	(2,-1,-1,2)
33.66	2.6624	70.6	(1,1,-2,2)
36.64	2.4526	1.8	(4,-2,-2,0)
39.96	2.2559	2.1	(3,-1,-2,2)
40.86	2.2087	22.7	(4,-1,-3,1)
42.56	2.1240	1.8	(4,0,-4,0)
42.82	2.1119	2.6	(3,0,-3,2)
46.83	1.9398	30.5	(4,-2,-2,2)
48.89	1.8631	9.3	(5,-2,-3,1)
49.14	1.8540	3.9	(5,-1,-4,0)
51.79	1.7653	13.7	(3,-1,-2,3)
51.81	1.7645	1.6	(4,0,-4,2)
53.96	1.6992	1.7	(5,0,-5,0)
56.26	1.6351	7.5	(6,-3,-3,0)
57.39	1.6056	2.4	(6,-2,-4,0)
57.60	1.6004	25.0	(5,-1,-4,2)
58.21	1.5850	9.6	(0,0,0,4)
58.28	1.5833	1.7	(6,-3,-3,1)

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Energy Properties

Formation Energy/atom

-0.33058

eV/atom

Energy/atom

-66.99007

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-66.9901

eV/atom

Volume/atom

29.36

Å³

c/a Ratio

0.6463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9365

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.556

Element Family

N/A

Solute Fraction

0.444

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

Binary Alloy

Matrix Element

Bi · 0.556

Related Tasks

Related computation task IDs (1)

aaahfiod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292487

Reference Citation

The crystal structure and related material properties of Pa4Bi5 were obtained from the Materials Project database (MP-ID: mp-3292487, 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_Pa4Bi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81029156
_cell_length_b   9.81029122
_cell_length_c   6.33996702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa4Bi5
_chemical_formula_sum   'Pa8 Bi10'
_cell_volume   528.42266802
_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  1.00000000  0.61347340  0.25000000  1.0
  Pa  Pa1  1  0.38652660  0.38652660  0.25000000  1.0
  Pa  Pa2  1  0.38652660  0.00000000  0.75000000  1.0
  Pa  Pa3  1  0.61347340  0.61347340  0.75000000  1.0
  Pa  Pa4  1  0.61347340  0.00000000  0.25000000  1.0
  Pa  Pa5  1  0.00000000  0.38652660  0.75000000  1.0
  Pa  Pa6  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa7  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi8  1  1.00000000  0.28129522  0.25000000  1.0
  Bi  Bi9  1  0.33333300  0.66666700  0.50000000  1.0
  Bi  Bi10  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi11  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi12  1  0.28129522  0.28129522  0.75000000  1.0
  Bi  Bi13  1  0.71870478  0.00000000  0.75000000  1.0
  Bi  Bi14  1  0.00000000  0.71870478  0.75000000  1.0
  Bi  Bi15  1  0.71870478  0.71870478  0.25000000  1.0
  Bi  Bi16  1  0.28129522  0.00000000  0.25000000  1.0
  Bi  Bi17  1  0.66666700  0.33333300  0.50000000  1.0

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