Ce(PO4)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1106335 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Ce(PO4)3

MP-ID

mp-1106335

Elements

Sites

Density

3.0167

g/cm³

Volume

233.96

Å³

Cell a

6.7623

Cell b

6.7623

Cell c

5.9077

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
15.13	5.8563	100.0	(1,0,-1,0)
21.36	4.1591	92.9	(1,0,-1,1)
26.36	3.3811	5.2	(2,-1,-1,0)
30.26	2.9539	14.8	(0,0,0,2)
30.46	2.9345	49.3	(2,-1,-1,1)
30.53	2.9282	13.1	(2,0,-2,0)
33.99	2.6374	9.6	(1,0,-1,2)
34.18	2.6236	30.6	(2,0,-2,1)
40.55	2.2245	11.3	(2,-1,-1,2)
40.76	2.2135	19.6	(3,-1,-2,0)
43.52	2.0796	6.1	(2,0,-2,2)
43.52	2.0796	12.2	(2,-2,0,2)
43.67	2.0728	17.8	(3,-1,-2,1)
46.52	1.9521	9.4	(3,0,-3,0)
48.79	1.8666	12.5	(1,0,-1,3)
49.15	1.8535	11.4	(3,0,-3,1)
51.60	1.7713	27.6	(3,-1,-2,2)
53.88	1.7017	6.0	(2,-1,-1,3)
54.26	1.6906	1.5	(4,-2,-2,0)
56.30	1.6341	5.2	(2,0,-2,3)
56.51	1.6286	5.7	(3,0,-3,2)
56.63	1.6253	2.9	(4,-2,-2,1)
56.63	1.6253	1.4	(2,-4,2,1)
56.67	1.6243	9.0	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-2.10813

eV/atom

Energy/atom

-7.20557

eV/atom

Energy above Hull

0.3920

eV/atom

Uncorrected Energy

-6.6903

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

0.8736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9930

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.188

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7029

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8441

J/mol·K

Ω Parameter

0.2501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6967

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiwqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106335

Reference Citation

The crystal structure and related material properties of Ce(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1106335, 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_Ce(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76228900
_cell_length_b   6.76228870
_cell_length_c   5.90774000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(PO4)3
_chemical_formula_sum   'Ce1 P3 O12'
_cell_volume   233.95883784
_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
  Ce  Ce0  1  0.33333300  0.66666700  0.50000000  1.0
  P  P1  1  0.94691200  0.54888600  0.00000000  1.0
  P  P2  1  0.45111400  0.39802600  0.00000000  1.0
  P  P3  1  0.60197400  0.05308800  0.00000000  1.0
  O  O4  1  0.72185400  0.57110700  0.00000000  1.0
  O  O5  1  0.42889300  0.15074700  0.00000000  1.0
  O  O6  1  0.84925300  0.27814600  0.00000000  1.0
  O  O7  1  0.07350400  0.64742500  0.21737300  1.0
  O  O8  1  0.35257500  0.42607900  0.21737300  1.0
  O  O9  1  0.57392100  0.92649600  0.21737300  1.0
  O  O10  1  0.07350400  0.64742500  0.78262700  1.0
  O  O11  1  0.35257500  0.42607900  0.78262700  1.0
  O  O12  1  0.57392100  0.92649600  0.78262700  1.0
  O  O13  1  0.29705600  0.00870200  0.50000000  1.0
  O  O14  1  0.99129800  0.28835400  0.50000000  1.0
  O  O15  1  0.71164600  0.70294400  0.50000000  1.0

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