LaPr2Pa7O20

High-Entropy Materials HEA

MP-ID: mp-3295027 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaPr2Pa7O20

MP-ID

mp-3295027

Elements

Sites

Density

9.4400

g/cm³

Volume

414.77

Å³

Cell a

6.7433

Cell b

7.7589

Cell c

8.6823

α Angle

102.98

β Angle

97.29

γ Angle

106.77

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
12.39	7.1422	3.2	(0,1,0)
14.02	6.3187	2.8	(1,0,0)
15.38	5.7627	3.6	(1,-1,0)
15.80	5.6099	1.9	(1,0,-1)
18.45	4.8083	2.6	(1,-1,1)
18.50	4.7948	2.3	(0,1,1)
19.07	4.6551	1.0	(1,-1,-1)
21.14	4.2029	1.7	(1,1,-1)
21.62	4.1104	1.1	(1,1,0)
28.08	3.1773	99.9	(2,0,-1)
28.09	3.1764	100.0	(1,0,2)
28.15	3.1695	99.5	(0,2,-2)
28.18	3.1666	99.2	(1,-2,-1)
32.55	2.7509	47.4	(2,-2,1)
32.60	2.7468	47.1	(1,2,0)
32.63	2.7446	47.0	(1,0,-3)
46.63	1.9478	33.7	(3,0,1)
46.74	1.9434	33.6	(1,-2,4)
46.77	1.9425	33.4	(3,-2,-2)
46.77	1.9424	33.5	(2,2,-3)
46.81	1.9406	33.4	(0,2,3)
46.84	1.9397	33.3	(1,-4,1)
55.34	1.6602	15.6	(3,-2,3)
55.34	1.6601	15.6	(4,-2,0)

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Energy Properties

Formation Energy/atom

-3.96158

eV/atom

Energy/atom

-28.82810

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8281

eV/atom

Volume/atom

13.83

Å³

c/a Ratio

1.2875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009640

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

57.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9735

smaller = more stable mixing

VEC

3.870

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)

aaahfmhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295027

Reference Citation

The crystal structure and related material properties of LaPr2Pa7O20 were obtained from the Materials Project database (MP-ID: mp-3295027, 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_LaPr2Pa7O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74332978
_cell_length_b   7.75885908
_cell_length_c   8.68232981
_cell_angle_alpha   102.98312526
_cell_angle_beta   97.29480060
_cell_angle_gamma   106.76982676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr2Pa7O20
_chemical_formula_sum   'La1 Pr2 Pa7 O20'
_cell_volume   414.77431022
_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
  La  La0  1  0.00314040  0.00015761  0.00109212  1.0
  Pr  Pr1  1  0.39629449  0.29830290  0.79878962  1.0
  Pr  Pr2  1  0.20080805  0.90069521  0.40042054  1.0
  Pa  Pa3  1  0.79995045  0.60080650  0.59998846  1.0
  Pa  Pa4  1  0.59991954  0.20008838  0.19960549  1.0
  Pa  Pa5  1  0.99738975  0.49969348  0.99885869  1.0
  Pa  Pa6  1  0.79753379  0.10013733  0.59997054  1.0
  Pa  Pa7  1  0.40233683  0.79979678  0.80100871  1.0
  Pa  Pa8  1  0.20028962  0.40147189  0.40037731  1.0
  Pa  Pa9  1  0.60149388  0.69925235  0.19942081  1.0
  O  O10  1  0.84006514  0.32759130  0.44871657  1.0
  O  O11  1  0.64384180  0.92186910  0.05402143  1.0
  O  O12  1  0.93881813  0.75705949  0.14687137  1.0
  O  O13  1  0.45253536  0.53376480  0.64283100  1.0
  O  O14  1  0.83733529  0.81909149  0.45206994  1.0
  O  O15  1  0.65047679  0.42555128  0.05717694  1.0
  O  O16  1  0.75399183  0.38234520  0.74528079  1.0
  O  O17  1  0.26962523  0.14499318  0.25665339  1.0
  O  O18  1  0.94340042  0.28641357  0.15923474  1.0
  O  O19  1  0.46297254  0.01653664  0.65236602  1.0
  O  O20  1  0.56569608  0.97794655  0.34754842  1.0
  O  O21  1  0.05301463  0.71240611  0.84157241  1.0
  O  O22  1  0.74645369  0.86652528  0.74368915  1.0
  O  O23  1  0.35411818  0.58668980  0.95613105  1.0
  O  O24  1  0.26092845  0.61586971  0.24691144  1.0
  O  O25  1  0.55608449  0.47909868  0.35157423  1.0
  O  O26  1  0.13003828  0.18208947  0.54397819  1.0
  O  O27  1  0.03287205  0.23380780  0.84788989  1.0
  O  O28  1  0.36566693  0.06626435  0.95346203  1.0
  O  O29  1  0.14290590  0.66368276  0.55248868  1.0

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