Pr5Bi3

传统材料 TRA

MP-ID: mp-1105548 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pr5Bi3

MP-ID

mp-1105548

Elements

Sites

Density

8.3503

g/cm³

Volume

529.55

Å³

Cell a

6.6548

Cell b

9.5856

Cell c

9.5857

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
10.66	8.3016	14.2	(0,0,0,1)
10.66	8.3014	14.1	(0,1,-1,0)
10.66	8.3014	14.1	(0,1,-1,-1)
18.51	4.7929	7.5	(0,1,-1,1)
18.51	4.7929	7.5	(0,1,-1,-2)
18.51	4.7928	7.5	(0,2,-2,-1)
22.87	3.8892	17.2	(1,1,-2,1)
22.87	3.8892	8.6	(1,-1,0,2)
22.87	3.8892	8.6	(1,1,-2,-2)
22.87	3.8891	17.3	(1,-2,1,1)
26.79	3.3274	96.0	(2,0,-2,0)
28.45	3.1377	12.8	(0,1,-1,2)
28.45	3.1377	12.8	(0,1,-1,-3)
28.45	3.1377	12.8	(0,2,-2,1)
28.45	3.1377	12.8	(0,2,-2,-3)
28.45	3.1376	12.8	(0,3,-3,-1)
28.45	3.1376	12.8	(0,3,-3,-2)
28.91	3.0885	9.0	(2,0,-2,1)
28.91	3.0885	9.0	(2,-1,-1,0)
28.91	3.0885	4.5	(2,-1,-1,1)
28.91	3.0885	4.5	(2,1,-3,-1)
31.52	2.8381	60.8	(1,1,-2,2)
31.52	2.8380	60.8	(1,-1,0,3)
31.52	2.8380	60.8	(1,2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.92703

eV/atom

Energy/atom

-41.24286

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2429

eV/atom

Volume/atom

33.10

Å³

c/a Ratio

1.4404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7224

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Binary Alloy

Matrix Element

Pr · 0.625

Related Tasks

Related computation task IDs (5)

aaadnljb aaadrgcr aaaekxet aaaetlxz aaafbtps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105548

Reference Citation

The crystal structure and related material properties of Pr5Bi3 were obtained from the Materials Project database (MP-ID: mp-1105548, 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_Pr5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65475601
_cell_length_b   9.58560239
_cell_length_c   9.58573737
_cell_angle_alpha   119.99929706
_cell_angle_beta   89.99998109
_cell_angle_gamma   90.00001384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5Bi3
_chemical_formula_sum   'Pr10 Bi6'
_cell_volume   529.55464502
_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
  Pr  Pr0  1  0.50000113  0.33333203  0.66666785  1.0
  Pr  Pr1  1  0.50000045  0.66666511  0.33333276  1.0
  Pr  Pr2  1  0.00000113  0.66666387  0.33333402  1.0
  Pr  Pr3  1  0.00000046  0.33333082  0.66666779  1.0
  Pr  Pr4  1  0.74999819  0.24971725  0.99999684  1.0
  Pr  Pr5  1  0.75000055  0.75024314  0.75024455  1.0
  Pr  Pr6  1  0.75000066  0.00000288  0.24975412  1.0
  Pr  Pr7  1  0.24999943  0.75028116  0.99999823  1.0
  Pr  Pr8  1  0.25000100  0.24975650  0.24975456  1.0
  Pr  Pr9  1  0.25000021  0.00000502  0.75024863  1.0
  Bi  Bi10  1  0.74999921  0.61431758  -0.00000156  1.0
  Bi  Bi11  1  0.74999991  0.38566727  0.38567336  1.0
  Bi  Bi12  1  0.74999986  -0.00000461  0.61432645  1.0
  Bi  Bi13  1  0.24999908  0.38567848  -0.00000228  1.0
  Bi  Bi14  1  0.25000046  0.61433240  0.61432816  1.0
  Bi  Bi15  1  0.25000029  0.00001010  0.38567652  1.0

Get direct link