CaPr3(BeSi3)2

High-Entropy Materials HEA

MP-ID: mp-3247919 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CaPr3(BeSi3)2

MP-ID

mp-3247919

Elements

Sites

Density

4.5240

g/cm³

Volume

238.34

Å³

Cell a

8.1418

Cell b

7.9276

Cell c

5.9068

α Angle

70.38

β Angle

66.51

γ Angle

43.11

Space Group

Fmm2

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
12.90	6.8646	6.3	(1,1,0)
16.40	5.4036	23.1	(1,0,0)
20.28	4.3779	26.6	(1,0,1)
22.42	3.9654	5.9	(0,1,1)
24.11	3.6912	6.5	(0,1,-1)
24.65	3.6110	7.8	(2,1,0)
24.65	3.6110	2.6	(2,2,1)
25.95	3.4337	55.8	(1,0,-1)
25.96	3.4323	27.9	(2,2,0)
33.16	2.7018	100.0	(2,0,0)
33.16	2.7018	33.3	(2,2,2)
33.17	2.7011	66.6	(1,2,-1)
33.36	2.6861	3.2	(1,-1,1)
33.36	2.6861	1.1	(2,1,2)
36.09	2.4888	4.0	(1,-1,-1)
36.10	2.4878	3.9	(2,2,-1)
38.30	2.3502	1.8	(0,2,-1)
38.30	2.3502	1.8	(0,1,-2)
39.38	2.2882	1.4	(3,3,0)
40.40	2.2324	3.3	(3,1,0)
40.40	2.2324	1.1	(3,3,2)
40.74	2.2147	1.4	(2,0,-1)
40.74	2.2147	1.4	(1,3,1)
41.24	2.1890	24.4	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.65660

eV/atom

Energy/atom

-13.70399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7040

eV/atom

Volume/atom

19.86

Å³

c/a Ratio

0.7255

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.1510

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3604

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcupz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247919

Reference Citation

The crystal structure and related material properties of CaPr3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3247919, 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_CaPr3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14181582
_cell_length_b   7.92761081
_cell_length_c   5.90682461
_cell_angle_alpha   70.37919739
_cell_angle_beta   66.51350477
_cell_angle_gamma   43.10732174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr3(BeSi3)2
_chemical_formula_sum   'Ca1 Pr3 Be2 Si6'
_cell_volume   238.34165678
_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
  Ca  Ca0  1  0.24576511  0.75423489  0.24576511  1.0
  Pr  Pr1  1  0.75018102  0.74981898  0.75018102  1.0
  Pr  Pr2  1  0.75422335  0.24577665  0.75422335  1.0
  Pr  Pr3  1  0.25018102  0.24981898  0.25018102  1.0
  Be  Be4  1  0.66602152  0.66696930  0.33303070  1.0
  Be  Be5  1  0.33303070  0.33397848  0.66602152  1.0
  Si  Si6  1  0.82428442  0.34672613  0.17366006  1.0
  Si  Si7  1  0.65327387  0.17571558  0.34466961  1.0
  Si  Si8  1  0.17366006  0.65533039  0.82428442  1.0
  Si  Si9  1  0.34466961  0.82633994  0.65327387  1.0
  Si  Si10  1  0.17365241  0.16894510  0.83105490  1.0
  Si  Si11  1  0.83105490  0.82634759  0.17365241  1.0

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