PrBi

传统材料 TRA

MP-ID: mp-1001605 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

PrBi

MP-ID

mp-1001605

Elements

Sites

Density

9.1262

g/cm³

Volume

63.66

Å³

Cell a

4.2778

Cell b

4.2778

Cell c

3.4790

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 18)

2θ	d (Å)	I	hkl
20.76	4.2778	5.0	(1,0,0)
25.61	3.4790	1.6	(0,0,1)
29.53	3.0248	67.6	(1,1,0)
33.19	2.6991	100.0	(1,0,1)
39.48	2.2827	2.3	(1,1,1)
42.25	2.1389	26.0	(2,0,0)
47.53	1.9131	1.4	(2,1,0)
50.06	1.8221	1.2	(2,0,1)
52.61	1.7395	6.9	(0,0,2)
54.76	1.6763	49.1	(2,1,1)
61.29	1.5124	8.8	(2,2,0)
61.49	1.5079	17.4	(1,1,2)
69.49	1.3527	12.2	(3,1,0)
69.67	1.3495	12.1	(2,0,2)
71.51	1.3194	11.2	(3,0,1)
84.98	1.1413	7.3	(2,2,2)
86.71	1.1229	14.1	(3,2,1)
87.07	1.1193	7.0	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.00799

eV/atom

Energy/atom

-44.96110

eV/atom

Energy above Hull

0.1742

eV/atom

Uncorrected Energy

-5.1133

eV/atom

Volume/atom

31.83

Å³

c/a Ratio

0.8133

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Binary Alloy

Matrix Element

Pr · 0.500

Related Tasks

Related computation task IDs (5)

aaaciivh aaadcxbd aaadribz aaaetsau aaafrzgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001605

Reference Citation

The crystal structure and related material properties of PrBi were obtained from the Materials Project database (MP-ID: mp-1001605, 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

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Raw CIF Data

# generated using pymatgen
data_PrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27775400
_cell_length_b   4.27775400
_cell_length_c   3.47901900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBi
_chemical_formula_sum   'Pr1 Bi1'
_cell_volume   63.66319242
_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
  Pr  Pr0  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi1  1  0.00000000  0.00000000  0.00000000  1.0

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