CePO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019599 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

CePO4

MP-ID

mp-1019599

Elements

Sites

Density

4.7615

g/cm³

Volume

163.97

Å³

Cell a

5.9969

Cell b

5.9969

Cell c

5.9969

α Angle

105.95

β Angle

105.95

γ Angle

116.77

Space Group

I4_1/amd

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 24)

2θ	d (Å)	I	hkl
18.71	4.7420	44.0	(1,0,-1)
24.65	3.6112	100.0	(1,-1,1)
31.13	2.8730	20.0	(2,-1,-1)
33.47	2.6770	64.7	(1,1,-2)
35.14	2.5535	20.2	(2,-2,0)
37.95	2.3710	4.0	(2,0,-2)
40.11	2.2482	20.3	(2,-1,-2)
45.04	2.0127	12.4	(2,1,-2)
47.65	1.9086	20.6	(3,-2,-1)
49.32	1.8477	51.7	(3,-1,-2)
50.55	1.8056	13.6	(2,-2,2)
52.02	1.7580	9.9	(2,1,-3)
54.37	1.6874	5.0	(3,-2,-2)
57.03	1.6150	11.2	(3,-3,1)
58.38	1.5807	2.4	(3,0,-3)
58.74	1.5718	2.0	(2,2,-2)
62.00	1.4969	14.8	(4,-2,-1)
64.33	1.4480	1.8	(4,-1,-2)
64.68	1.4412	9.6	(3,1,-3)
66.41	1.4078	8.7	(4,-3,-1)
70.00	1.3440	4.1	(4,-1,-3)
70.33	1.3385	10.5	(2,2,-4)
72.00	1.3116	2.1	(4,-3,-2)
73.31	1.2914	13.4	(4,-2,-3)

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Energy Properties

Formation Energy/atom

-3.37327

eV/atom

Energy/atom

-8.56398

eV/atom

Energy above Hull

0.0591

eV/atom

Uncorrected Energy

-8.1060

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9946

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.2081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8964

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.269

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadeeqh aaadmhbq aaadvfra aaaeplnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019599

Reference Citation

The crystal structure and related material properties of CePO4 were obtained from the Materials Project database (MP-ID: mp-1019599, 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_CePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99686477
_cell_length_b   5.99686477
_cell_length_c   5.99686477
_cell_angle_alpha   105.94872429
_cell_angle_beta   105.94872429
_cell_angle_gamma   116.77230455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePO4
_chemical_formula_sum   'Ce2 P2 O8'
_cell_volume   163.97004583
_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  0.25000000  0.75000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.50000000  0.50000000  0.00000000  1.0
  P  P3  1  0.75000000  0.25000000  0.50000000  1.0
  O  O4  1  0.48261200  0.65251600  0.83009600  1.0
  O  O5  1  0.90251600  0.23261200  0.33009600  1.0
  O  O6  1  0.90251600  0.57241900  0.66990400  1.0
  O  O7  1  0.82241900  0.65251600  0.16990400  1.0
  O  O8  1  0.76738800  0.09748400  0.66990400  1.0
  O  O9  1  0.34748400  0.51738800  0.16990400  1.0
  O  O10  1  0.34748400  0.17758100  0.83009600  1.0
  O  O11  1  0.42758100  0.09748400  0.33009600  1.0

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