CeP3

Traditional Materials TRA

MP-ID: mp-1183770 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeP3

MP-ID

mp-1183770

Elements

Sites

Density

5.3804

g/cm³

Volume

143.84

Å³

Cell a

5.6088

Cell b

5.6088

Cell c

5.2798

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

Stability

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
18.26	4.8574	17.4	(1,0,-1,0)
24.91	3.5747	95.1	(1,0,-1,1)
31.91	2.8044	21.2	(2,-1,-1,0)
31.91	2.8044	10.6	(1,1,-2,0)
33.96	2.6399	39.1	(0,0,0,2)
37.01	2.4287	22.2	(2,0,-2,0)
38.83	2.3195	5.9	(1,0,-1,2)
40.90	2.2064	100.0	(2,0,-2,1)
47.29	1.9222	21.8	(2,-1,-1,2)
49.66	1.8359	5.6	(3,-1,-2,0)
49.66	1.8359	2.8	(2,1,-3,0)
51.10	1.7874	17.0	(2,0,-2,2)
52.79	1.7341	12.1	(3,-1,-2,1)
52.79	1.7341	6.1	(2,1,-3,1)
55.54	1.6547	10.9	(1,0,-1,3)
56.87	1.6191	5.8	(3,0,-3,0)
61.52	1.5073	8.8	(3,-1,-2,2)
65.50	1.4251	24.1	(2,0,-2,3)
66.71	1.4022	9.6	(4,-2,-2,0)
66.71	1.4022	4.8	(2,2,-4,0)
67.91	1.3802	6.7	(3,0,-3,2)
69.81	1.3472	1.4	(4,-1,-3,0)
71.47	1.3200	4.3	(0,0,0,4)
72.40	1.3054	7.6	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.63952

eV/atom

Energy/atom

-15.10123

eV/atom

Energy above Hull

0.2780

eV/atom

Uncorrected Energy

-6.0489

eV/atom

Volume/atom

17.98

Å³

c/a Ratio

0.9413

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.750

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Binary Alloy

Matrix Element

P · 0.750

Related Tasks

Related computation task IDs (5)

aaadoexv aaadvrdb aaaeflcp aaaeqcei aaafbedk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183770

Reference Citation

The crystal structure and related material properties of CeP3 were obtained from the Materials Project database (MP-ID: mp-1183770, 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_CeP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60879839
_cell_length_b   5.60879839
_cell_length_c   5.27978700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeP3
_chemical_formula_sum   'Ce2 P6'
_cell_volume   143.84231783
_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  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.25000000  1.0
  P  P2  1  0.15089300  0.30178600  0.25000000  1.0
  P  P3  1  0.69821400  0.84910700  0.25000000  1.0
  P  P4  1  0.15089300  0.84910700  0.25000000  1.0
  P  P5  1  0.84910700  0.69821400  0.75000000  1.0
  P  P6  1  0.30178600  0.15089300  0.75000000  1.0
  P  P7  1  0.84910700  0.15089300  0.75000000  1.0

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