Li2Pr2Si2Bi

High-Entropy Materials HEA

MP-ID: mp-3249052 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Pr2Si2Bi

MP-ID

mp-3249052

Elements

Sites

Density

6.0458

g/cm³

Volume

308.09

Å³

Cell a

9.9218

Cell b

9.9218

Cell c

6.9581

α Angle

90.00

β Angle

90.00

γ Angle

153.27

Space Group

Cmcm

Point Group

mmm

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
9.16	9.6531	10.2	(1,-1,0)
18.38	4.8266	4.4	(2,-2,0)
19.90	4.4626	39.7	(1,0,0)
23.69	3.7564	23.2	(1,0,1)
23.82	3.7352	19.2	(2,-1,0)
25.60	3.4791	53.6	(0,0,2)
27.10	3.2910	7.7	(2,-1,1)
27.25	3.2730	7.5	(1,-1,2)
30.26	2.9539	5.5	(2,-3,0)
30.26	2.9539	5.5	(3,-2,0)
30.61	2.9206	57.3	(3,-3,1)
31.70	2.8223	1.8	(2,-2,2)
32.64	2.7438	50.9	(1,0,2)
32.94	2.7191	100.0	(3,-2,1)
35.25	2.5458	10.1	(2,-1,2)
39.28	2.2934	27.1	(1,1,0)
39.52	2.2801	9.3	(4,-4,1)
40.04	2.2518	10.3	(3,-2,2)
40.30	2.2380	2.3	(4,-3,1)
43.28	2.0905	1.8	(2,-2,3)
43.70	2.0715	1.0	(3,-1,0)
44.00	2.0580	3.7	(1,0,3)
46.06	1.9704	6.4	(2,-1,3)
46.45	1.9551	2.5	(3,-4,2)

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Energy Properties

Formation Energy/atom

-0.78802

eV/atom

Energy/atom

-20.73533

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7353

eV/atom

Volume/atom

22.01

Å³

c/a Ratio

0.7013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.9059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.965%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4432

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249052

Reference Citation

The crystal structure and related material properties of Li2Pr2Si2Bi were obtained from the Materials Project database (MP-ID: mp-3249052, 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_Li2Pr2Si2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92183850
_cell_length_b   9.92183927
_cell_length_c   6.95814419
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.27073694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Pr2Si2Bi
_chemical_formula_sum   'Li4 Pr4 Si4 Bi2'
_cell_volume   308.08693933
_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
  Li  Li0  1  0.81730527  0.18269473  0.55629223  1.0
  Li  Li1  1  0.18269473  0.81730527  0.44370777  1.0
  Li  Li2  1  0.18269473  0.81730527  0.05629223  1.0
  Li  Li3  1  0.81730527  0.18269473  0.94370777  1.0
  Pr  Pr4  1  0.54561530  0.45438470  0.25000000  1.0
  Pr  Pr5  1  0.45438470  0.54561530  0.75000000  1.0
  Pr  Pr6  1  0.35390066  0.64609934  0.25000000  1.0
  Pr  Pr7  1  0.64609934  0.35390066  0.75000000  1.0
  Si  Si8  1  0.94387271  0.05612729  0.07663948  1.0
  Si  Si9  1  0.05612729  0.94387271  0.92336052  1.0
  Si  Si10  1  0.05612729  0.94387271  0.57663948  1.0
  Si  Si11  1  0.94387271  0.05612729  0.42336052  1.0
  Bi  Bi12  1  0.71833706  0.28166294  0.25000000  1.0
  Bi  Bi13  1  0.28166294  0.71833706  0.75000000  1.0

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