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Pa3Re

Traditional Materials TRA

MP-ID: mp-973911 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Pa3Re
MP-ID
mp-973911
Elements
2
Sites
8
Density
16.2462
g/cm³
Volume
179.75
ų
Cell a
6.1995
Å
Cell b
6.1995
Å
Cell c
5.4005
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
23.36 3.8075 3.7 (1,0,-1,1)
33.18 2.7003 46.9 (0,0,0,2)
33.38 2.6844 33.9 (2,0,-2,0)
37.41 2.4039 100.0 (2,0,-2,1)
37.41 2.4039 50.0 (2,-2,0,1)
44.66 2.0293 1.5 (3,-1,-2,0)
47.78 1.9038 25.4 (2,0,-2,2)
53.98 1.6988 2.7 (3,0,-3,1)
56.75 1.6222 2.2 (3,-1,-2,2)
59.66 1.5499 25.3 (4,-2,-2,0)
62.08 1.4951 35.4 (2,0,-2,3)
69.64 1.3501 5.8 (0,0,0,4)
69.99 1.3442 31.7 (4,-2,-2,2)
70.11 1.3422 3.8 (4,0,-4,0)
72.57 1.3026 21.1 (4,0,-4,1)
74.81 1.2692 1.0 (3,0,-3,3)
79.46 1.2062 5.9 (2,0,-2,4)
79.79 1.2019 5.4 (4,0,-4,2)
79.88 1.2009 1.5 (5,-2,-3,1)
84.65 1.1450 1.4 (5,-1,-4,1)
86.93 1.1206 1.4 (5,-2,-3,2)
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Energy Properties

Formation Energy/atom
0.18209
eV/atom
Energy/atom
-70.56258
eV/atom
Energy above Hull
0.1821
eV/atom
Uncorrected Energy
-10.0650
eV/atom
Volume/atom
22.47
ų
c/a Ratio
0.8711

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0277
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.600
Family
Binary Alloy
Matrix Element
Pa · 0.750

Related Tasks

Related computation task IDs (5)
aaadbxte aaadqegb aaadvsyc aaaepmvc aaafayqs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973911
Reference Citation

The crystal structure and related material properties of Pa3Re were obtained from the Materials Project database (MP-ID: mp-973911, 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
Raw CIF Data 
# generated using pymatgen
data_Pa3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19945790
_cell_length_b   6.19945790
_cell_length_c   5.40049400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Re
_chemical_formula_sum   'Pa6 Re2'
_cell_volume   179.75109897
_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  0.17646800  0.35293500  0.25000000  1.0
  Pa  Pa1  1  0.64706500  0.82353200  0.25000000  1.0
  Pa  Pa2  1  0.17646800  0.82353200  0.25000000  1.0
  Pa  Pa3  1  0.82353200  0.64706500  0.75000000  1.0
  Pa  Pa4  1  0.35293500  0.17646800  0.75000000  1.0
  Pa  Pa5  1  0.82353200  0.17646800  0.75000000  1.0
  Re  Re6  1  0.33333300  0.66666700  0.75000000  1.0
  Re  Re7  1  0.66666700  0.33333300  0.25000000  1.0
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