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Ce3Pa

Traditional Materials TRA

MP-ID: mp-985284 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ce3Pa
MP-ID
mp-985284
Elements
2
Sites
8
Density
10.4162
g/cm³
Volume
207.69
ų
Cell a
6.5060
Å
Cell b
6.5060
Å
Cell c
5.6657
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 18)
2θd (Å)Ihkl
15.73 5.6343 3.0 (1,0,-1,0)
22.25 3.9951 4.7 (1,0,-1,1)
27.42 3.2530 2.3 (2,-1,-1,0)
31.58 2.8328 30.6 (0,0,0,2)
31.76 2.8172 22.6 (2,0,-2,0)
35.59 2.5225 100.0 (2,0,-2,1)
42.31 2.1363 1.0 (2,-1,-1,2)
45.40 1.9976 16.9 (2,0,-2,2)
45.50 1.9934 2.5 (3,-1,-2,1)
56.59 1.6265 17.6 (4,-2,-2,0)
58.87 1.5687 23.6 (2,0,-2,3)
65.95 1.4164 3.7 (0,0,0,4)
66.26 1.4105 22.0 (4,-2,-2,2)
66.36 1.4086 2.7 (4,0,-4,0)
68.66 1.3670 14.8 (4,0,-4,1)
75.06 1.2655 3.9 (2,0,-2,4)
75.36 1.2613 3.8 (4,0,-4,2)
86.12 1.1291 8.3 (4,0,-4,3)
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Energy Properties

Formation Energy/atom
0.11435
eV/atom
Energy/atom
-42.23013
eV/atom
Energy above Hull
0.1144
eV/atom
Uncorrected Energy
-6.7141
eV/atom
Volume/atom
25.96
ų
c/a Ratio
0.8708

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 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
0.565
Family
Binary Alloy
Matrix Element
Ce · 0.750

Related Tasks

Related computation task IDs (5)
aaadojnf aaadvwun aaaeaeon aaaeqaik aaafbfmw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-985284
Reference Citation

The crystal structure and related material properties of Ce3Pa were obtained from the Materials Project database (MP-ID: mp-985284, 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_Ce3Pa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50597781
_cell_length_b   6.50597781
_cell_length_c   5.66567800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Pa
_chemical_formula_sum   'Ce6 Pa2'
_cell_volume   207.68622075
_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
  Ce  Ce0  1  0.83024300  0.16975700  0.75000000  1.0
  Ce  Ce1  1  0.33951500  0.16975700  0.75000000  1.0
  Ce  Ce2  1  0.83024300  0.66048500  0.75000000  1.0
  Ce  Ce3  1  0.16975700  0.83024300  0.25000000  1.0
  Ce  Ce4  1  0.66048500  0.83024300  0.25000000  1.0
  Ce  Ce5  1  0.16975700  0.33951500  0.25000000  1.0
  Pa  Pa6  1  0.66666700  0.33333300  0.25000000  1.0
  Pa  Pa7  1  0.33333300  0.66666700  0.75000000  1.0
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