La5Pr5(Bi3Cl)2

High-Entropy Materials HEA

MP-ID: mp-3296968 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La5Pr5(Bi3Cl)2

MP-ID

mp-3296968

Elements

Sites

Density

8.1957

g/cm³

Volume

551.89

Å³

Cell a

9.7196

Cell b

9.7164

Cell c

6.7471

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.51	8.4183	4.8	(1,0,-1,0)
10.51	8.4156	10.8	(1,-1,0,0)
18.26	4.8598	4.9	(2,-1,-1,0)
18.26	4.8582	2.5	(1,-2,1,0)
22.55	3.9434	11.8	(2,-1,-1,1)
22.55	3.9425	5.9	(1,-2,1,1)
26.42	3.3736	35.6	(0,0,0,2)
28.04	3.1817	6.2	(3,-1,-2,0)
28.05	3.1812	6.0	(3,-2,-1,0)
28.06	3.1805	6.2	(2,-3,1,0)
28.50	3.1315	1.5	(1,0,-1,2)
28.51	3.1313	2.8	(1,-1,0,2)
31.08	2.8778	43.2	(3,-1,-2,1)
31.08	2.8774	42.0	(3,-2,-1,1)
31.09	2.8769	43.3	(2,-3,1,1)
31.89	2.8061	42.6	(3,0,-3,0)
31.90	2.8052	84.2	(3,-3,0,0)
32.30	2.7713	100.0	(2,-1,-1,2)
32.31	2.7710	50.0	(1,-2,1,2)
34.06	2.6324	4.1	(2,0,-2,2)
34.06	2.6321	8.1	(2,-2,0,2)
38.56	2.3348	2.0	(4,-1,-3,0)
38.57	2.3343	2.0	(4,-3,-1,0)
38.58	2.3339	1.9	(3,-4,1,0)

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Energy Properties

Formation Energy/atom

-1.30310

eV/atom

Energy/atom

-37.91766

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9177

eV/atom

Volume/atom

30.66

Å³

c/a Ratio

0.6942

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1395

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.7846

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6768

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296968

Reference Citation

The crystal structure and related material properties of La5Pr5(Bi3Cl)2 were obtained from the Materials Project database (MP-ID: mp-3296968, 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_La5Pr5(Bi3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71958983
_cell_length_b   9.71642507
_cell_length_c   6.74710578
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98922957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Pr5(Bi3Cl)2
_chemical_formula_sum   'La5 Pr5 Bi6 Cl2'
_cell_volume   551.88643329
_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  0.73275842  0.00025758  0.75000000  1.0
  La  La1  1  0.00000000  0.26652145  0.25000000  1.0
  La  La2  1  0.73370321  0.73331346  0.25000000  1.0
  La  La3  1  0.26629679  0.99961024  0.25000000  1.0
  La  La4  1  0.26724158  0.26749916  0.75000000  1.0
  Pr  Pr5  1  0.33310756  0.66692083  0.50024441  1.0
  Pr  Pr6  1  0.33310756  0.66692083  0.99975559  1.0
  Pr  Pr7  1  0.66689244  0.33381227  0.50024441  1.0
  Pr  Pr8  1  0.66689244  0.33381227  0.99975559  1.0
  Pr  Pr9  1  0.00000000  0.73192373  0.75000000  1.0
  Bi  Bi10  1  0.38392285  0.99929136  0.75000000  1.0
  Bi  Bi11  1  0.61461672  0.00000043  0.25000000  1.0
  Bi  Bi12  1  0.00000000  0.61438367  0.25000000  1.0
  Bi  Bi13  1  0.61607715  0.61536851  0.75000000  1.0
  Bi  Bi14  1  0.00000000  0.38661374  0.75000000  1.0
  Bi  Bi15  1  0.38538328  0.38538471  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.99918189  0.50092736  1.0
  Cl  Cl17  1  0.00000000  0.99918189  0.99907264  1.0

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