La5Pr4(BiO)5

High-Entropy Materials HEA

MP-ID: mp-3292429 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La5Pr4(BiO)5

MP-ID

mp-3292429

Elements

Sites

Density

7.6243

g/cm³

Volume

1,038.04

Å³

Cell a

10.4818

Cell b

10.4883

Cell c

9.4423

α Angle

89.91

β Angle

89.95

γ Angle

90.00

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
9.37	9.4423	1.2	(0,0,1)
11.94	7.4141	1.0	(1,-1,0)
11.94	7.4140	1.1	(1,1,0)
16.91	5.2441	1.4	(0,2,0)
16.92	5.2409	1.2	(2,0,0)
18.80	4.7211	15.9	(0,0,2)
19.35	4.5874	1.0	(0,2,1)
19.38	4.5808	1.0	(2,0,-1)
21.14	4.2032	4.7	(1,2,1)
21.16	4.1992	4.7	(2,-1,1)
21.16	4.1990	4.8	(2,-1,-1)
21.17	4.1975	4.8	(1,2,-1)
24.01	3.7070	2.4	(2,-2,0)
24.01	3.7070	2.4	(2,2,0)
25.80	3.4525	2.2	(2,2,1)
25.82	3.4512	2.1	(2,-2,-1)
25.82	3.4501	2.2	(2,-2,1)
25.83	3.4487	2.2	(2,2,-1)
26.88	3.3165	44.7	(1,-3,0)
26.88	3.3165	2.0	(1,3,0)
26.90	3.3148	2.1	(3,-1,0)
26.90	3.3148	44.8	(3,1,0)
28.36	3.1474	100.0	(0,0,3)
28.51	3.1307	1.8	(1,3,1)

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Energy Properties

Formation Energy/atom

-2.31826

eV/atom

Energy/atom

-33.30320

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.3032

eV/atom

Volume/atom

27.32

Å³

c/a Ratio

0.9008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.263

Element Family

Lanthanide

Solute Fraction

0.737

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3820

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4898

J/mol·K

Ω Parameter

0.9178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.630%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9576

smaller = more stable mixing

VEC

3.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.089

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9969

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfilx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292429

Reference Citation

The crystal structure and related material properties of La5Pr4(BiO)5 were obtained from the Materials Project database (MP-ID: mp-3292429, 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_La5Pr4(BiO)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48179395
_cell_length_b   10.48829241
_cell_length_c   9.44226329
_cell_angle_alpha   89.91423011
_cell_angle_beta   89.95362912
_cell_angle_gamma   90.00012966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Pr4(BiO)5
_chemical_formula_sum   'La10 Pr8 Bi10 O10'
_cell_volume   1038.04428610
_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
  La  La0  1  0.72777853  0.91963192  0.00303988  1.0
  La  La1  1  0.58051183  0.22798656  0.00198519  1.0
  La  La2  1  0.77246690  0.58084841  0.99761640  1.0
  La  La3  1  0.22714151  0.41898945  0.99939519  1.0
  La  La4  1  0.20398542  0.89587743  0.34049326  1.0
  La  La5  1  0.27235500  0.08073396  0.00083033  1.0
  La  La6  1  0.89617681  0.79574606  0.65972925  1.0
  La  La7  1  0.91909028  0.27199071  0.99745464  1.0
  La  La8  1  0.29513372  0.60317003  0.65899767  1.0
  La  La9  1  0.41892611  0.77262995  0.00198341  1.0
  Pr  Pr10  1  0.99903253  0.49973954  0.32806763  1.0
  Pr  Pr11  1  0.10427426  0.20527252  0.65757327  1.0
  Pr  Pr12  1  0.79514530  0.10596540  0.34256292  1.0
  Pr  Pr13  1  0.50163413  0.00090925  0.67171511  1.0
  Pr  Pr14  1  0.08093914  0.72573961  0.99930206  1.0
  Pr  Pr15  1  0.39653257  0.29439835  0.34245223  1.0
  Pr  Pr16  1  0.70383368  0.39520738  0.65751640  1.0
  Pr  Pr17  1  0.60432382  0.70386251  0.34166394  1.0
  Bi  Bi18  1  0.50105584  0.99971927  0.31325674  1.0
  Bi  Bi19  1  0.19723753  0.90417077  0.70225418  1.0
  Bi  Bi20  1  0.40326056  0.30254584  0.69872975  1.0
  Bi  Bi21  1  0.99898207  0.49866546  0.68725782  1.0
  Bi  Bi22  1  0.69606646  0.40342679  0.30168705  1.0
  Bi  Bi23  1  0.09649660  0.19766898  0.30122159  1.0
  Bi  Bi24  1  0.59672769  0.69624797  0.69853584  1.0
  Bi  Bi25  1  0.30419301  0.59523219  0.29930496  1.0
  Bi  Bi26  1  0.80402855  0.09800995  0.69864464  1.0
  Bi  Bi27  1  0.90233765  0.80362897  0.29835579  1.0
  O  O28  1  0.50060717  0.99964535  0.93103239  1.0
  O  O29  1  0.72518713  0.37881461  0.91284535  1.0
  O  O30  1  0.62090135  0.72525031  0.08711055  1.0
  O  O31  1  0.37803940  0.27420763  0.08735807  1.0
  O  O32  1  0.12152510  0.22508586  0.91270848  1.0
  O  O33  1  0.27414040  0.62117691  0.91072795  1.0
  O  O34  1  0.00132581  0.50326385  0.06843770  1.0
  O  O35  1  0.22469785  0.87822086  0.09055822  1.0
  O  O36  1  0.87906586  0.77459757  0.91012312  1.0
  O  O37  1  0.77484142  0.12172082  0.08747304  1.0

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