Ce9PaO20

高熵材料 HEA

MP-ID: mp-3293036 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ce9PaO20

MP-ID

mp-3293036

Elements

Sites

Density

7.4720

g/cm³

Volume

402.70

Å³

Cell a

6.6644

Cell b

7.6963

Cell c

8.6001

α Angle

102.84

β Angle

97.45

γ Angle

106.82

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
10.79	8.2023	2.7	(0,0,1)
12.49	7.0860	2.0	(0,1,0)
14.11	6.2788	1.8	(0,1,-1)
14.19	6.2401	1.6	(1,0,0)
15.53	5.7061	1.3	(1,-1,0)
15.96	5.5532	1.3	(1,0,-1)
28.39	3.1443	100.0	(1,-2,-1)
28.41	3.1411	99.8	(2,0,-1)
28.42	3.1408	99.8	(1,0,2)
28.43	3.1394	99.7	(0,2,-2)
32.92	2.7206	40.3	(1,0,-3)
32.92	2.7205	40.3	(1,2,0)
32.92	2.7204	40.3	(2,-2,1)
47.22	1.9249	35.9	(3,-2,-2)
47.22	1.9248	35.9	(0,2,3)
47.24	1.9241	35.8	(1,-4,1)
47.26	1.9233	35.8	(3,0,1)
47.28	1.9227	35.7	(2,2,-3)
47.28	1.9225	35.7	(1,-2,4)
56.02	1.6417	15.0	(2,-2,-4)
56.03	1.6414	15.0	(0,4,1)
56.03	1.6414	15.0	(3,-4,0)
56.05	1.6407	14.9	(4,-2,0)
56.05	1.6407	14.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-3.82116

eV/atom

Energy/atom

-19.61691

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6169

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

1.2905

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0778

smaller = more stable mixing

VEC

3.690

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293036

Reference Citation

The crystal structure and related material properties of Ce9PaO20 were obtained from the Materials Project database (MP-ID: mp-3293036, 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_Ce9PaO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66434587
_cell_length_b   7.69628352
_cell_length_c   8.60010686
_cell_angle_alpha   102.83542062
_cell_angle_beta   97.44709661
_cell_angle_gamma   106.81885551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce9PaO20
_chemical_formula_sum   'Ce9 Pa1 O20'
_cell_volume   402.70436651
_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  0.79969199  0.59912560  0.59879299  1.0
  Ce  Ce1  1  0.59998959  0.20077620  0.20087792  1.0
  Ce  Ce2  1  0.00000000  0.50000000  0.00000000  1.0
  Ce  Ce3  1  0.80018621  0.10012970  0.59856281  1.0
  Ce  Ce4  1  0.20030801  0.40087440  0.40120701  1.0
  Ce  Ce5  1  0.59748636  0.69898480  0.20038405  1.0
  Ce  Ce6  1  0.40251364  0.30101520  0.79961595  1.0
  Ce  Ce7  1  0.19981379  0.89987030  0.40143719  1.0
  Ce  Ce8  1  0.40001041  0.79922380  0.79912208  1.0
  Pa  Pa9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.85027009  0.32540809  0.44726094  1.0
  O  O11  1  0.65777095  0.92796659  0.04743478  1.0
  O  O12  1  0.95025060  0.78154826  0.14553400  1.0
  O  O13  1  0.45291864  0.52784747  0.65033150  1.0
  O  O14  1  0.84844413  0.82381334  0.44979329  1.0
  O  O15  1  0.24265487  0.12197416  0.24349232  1.0
  O  O16  1  0.75495521  0.37631938  0.74934473  1.0
  O  O17  1  0.65205402  0.42441063  0.05110525  1.0
  O  O18  1  0.54788155  0.97570348  0.34807465  1.0
  O  O19  1  0.45211845  0.02429652  0.65192535  1.0
  O  O20  1  0.04888975  0.73329565  0.85422790  1.0
  O  O21  1  0.95111025  0.26670435  0.14577210  1.0
  O  O22  1  0.34794598  0.57558937  0.94889475  1.0
  O  O23  1  0.24504479  0.62368062  0.25065527  1.0
  O  O24  1  0.75734513  0.87802584  0.75650768  1.0
  O  O25  1  0.54708136  0.47215253  0.34966850  1.0
  O  O26  1  0.15155587  0.17618666  0.55020671  1.0
  O  O27  1  0.04974940  0.21845174  0.85446600  1.0
  O  O28  1  0.34222905  0.07203341  0.95256522  1.0
  O  O29  1  0.14972991  0.67459191  0.55273906  1.0

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