SrCe2Pa7O20

High-Entropy Materials HEA

MP-ID: mp-3295048 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SrCe2Pa7O20

MP-ID

mp-3295048

Elements

Sites

Density

9.3324

g/cm³

Volume

410.15

Å³

Cell a

6.7169

Cell b

7.7353

Cell c

8.6450

α Angle

103.01

β Angle

97.19

γ Angle

106.80

Space Group

Point Group

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
10.73	8.2461	2.1	(0,0,1)
12.43	7.1194	5.8	(0,1,0)
14.07	6.2950	4.1	(1,0,0)
15.43	5.7430	5.6	(1,-1,0)
15.87	5.5828	2.8	(1,0,-1)
18.51	4.7940	4.2	(1,-1,1)
18.57	4.7778	3.7	(0,1,1)
19.15	4.6354	2.2	(1,-1,-1)
21.23	4.1854	2.8	(1,1,-1)
21.55	4.1231	1.5	(0,0,2)
21.70	4.0959	2.4	(1,1,0)
21.74	4.0889	1.7	(0,1,-2)
25.02	3.5597	1.0	(0,2,0)
25.82	3.4508	1.5	(1,1,-2)
26.15	3.4077	1.2	(1,-1,2)
27.83	3.2059	1.2	(0,1,2)
28.19	3.1658	100.0	(1,0,2)
28.21	3.1634	99.6	(2,0,-1)
28.26	3.1582	99.5	(0,2,-2)
28.29	3.1551	99.1	(1,-2,-1)
32.65	2.7425	47.0	(2,-2,1)
32.71	2.7375	46.7	(1,2,0)
32.79	2.7316	46.3	(1,0,-3)
46.80	1.9411	33.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-3.94035

eV/atom

Energy/atom

-28.41600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4160

eV/atom

Volume/atom

13.67

Å³

c/a Ratio

1.2871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1314

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007630

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9038

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5141

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.511%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9834

smaller = more stable mixing

VEC

3.826

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295048

Reference Citation

The crystal structure and related material properties of SrCe2Pa7O20 were obtained from the Materials Project database (MP-ID: mp-3295048, 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_SrCe2Pa7O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71687744
_cell_length_b   7.73528382
_cell_length_c   8.64497787
_cell_angle_alpha   103.00854161
_cell_angle_beta   97.18960737
_cell_angle_gamma   106.80129510
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCe2Pa7O20
_chemical_formula_sum   'Sr1 Ce2 Pa7 O20'
_cell_volume   410.15346840
_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
  Sr  Sr0  1  0.00451511  0.00066318  0.00184878  1.0
  Ce  Ce1  1  0.39317358  0.29674566  0.79910481  1.0
  Ce  Ce2  1  0.20087090  0.90095988  0.39885714  1.0
  Pa  Pa3  1  0.79982525  0.60226005  0.60182041  1.0
  Pa  Pa4  1  0.59985697  0.19867779  0.19836682  1.0
  Pa  Pa5  1  0.99790495  0.49985892  0.99888425  1.0
  Pa  Pa6  1  0.79743671  0.09954762  0.60153855  1.0
  Pa  Pa7  1  0.40265366  0.80118826  0.80195931  1.0
  Pa  Pa8  1  0.19974761  0.40039601  0.39923275  1.0
  Pa  Pa9  1  0.60349175  0.69999188  0.19813529  1.0
  O  O10  1  0.84096887  0.32697691  0.45192399  1.0
  O  O11  1  0.63754764  0.91834689  0.05594048  1.0
  O  O12  1  0.93961884  0.75236403  0.15167940  1.0
  O  O13  1  0.44973839  0.53064145  0.64298209  1.0
  O  O14  1  0.83990135  0.82275083  0.45409585  1.0
  O  O15  1  0.64771883  0.42562320  0.05591224  1.0
  O  O16  1  0.74917843  0.38000644  0.74606437  1.0
  O  O17  1  0.27803731  0.14799573  0.26207349  1.0
  O  O18  1  0.94243565  0.29231027  0.16224145  1.0
  O  O19  1  0.45982955  0.01833992  0.64940599  1.0
  O  O20  1  0.56773887  0.97766504  0.34924410  1.0
  O  O21  1  0.05376348  0.70634268  0.83826583  1.0
  O  O22  1  0.73942293  0.86662264  0.73950514  1.0
  O  O23  1  0.35323987  0.58416557  0.95585629  1.0
  O  O24  1  0.26332976  0.61694796  0.24586060  1.0
  O  O25  1  0.56056147  0.48175965  0.35211102  1.0
  O  O26  1  0.12844415  0.17983883  0.54382236  1.0
  O  O27  1  0.03238472  0.23780063  0.84304122  1.0
  O  O28  1  0.37426633  0.06863263  0.95074357  1.0
  O  O29  1  0.14239807  0.66457643  0.54948542  1.0

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