LaPr3(CuSi3)2

高熵材料 HEA

MP-ID: mp-3251355 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

LaPr3(CuSi3)2

MP-ID

mp-3251355

Elements

Sites

Density

5.6883

g/cm³

Volume

250.24

Å³

Cell a

8.2805

Cell b

8.1115

Cell c

5.9787

α Angle

70.13

β Angle

67.11

γ Angle

42.77

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
16.15	5.4869	1.1	(1,0,0)
20.24	4.3883	9.1	(1,0,1)
24.17	3.6817	1.7	(2,2,1)
24.17	3.6817	1.7	(2,1,0)
25.34	3.5151	30.4	(1,2,1)
25.37	3.5110	15.1	(2,2,0)
32.64	2.7435	100.0	(2,0,0)
32.66	2.7416	50.0	(3,2,1)
33.17	2.7010	1.1	(1,-1,1)
41.14	2.1942	19.3	(2,0,2)
44.63	2.0302	15.3	(0,2,2)
44.69	2.0279	15.3	(3,4,1)
44.69	2.0279	15.3	(3,2,-1)
48.94	1.8613	10.4	(1,-2,1)
48.95	1.8607	2.6	(4,2,2)
48.95	1.8607	2.6	(0,2,-2)
49.47	1.8426	2.0	(1,-2,-1)
49.52	1.8408	4.0	(4,4,2)
52.03	1.7575	2.2	(2,4,2)
52.03	1.7575	2.2	(2,0,-2)
52.10	1.7555	2.2	(4,4,0)
56.39	1.6316	10.3	(1,4,1)
56.39	1.6316	10.3	(3,0,-1)
56.46	1.6299	10.2	(5,4,1)

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Energy Properties

Formation Energy/atom

-0.80342

eV/atom

Energy/atom

-16.82782

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8278

eV/atom

Volume/atom

20.85

Å³

c/a Ratio

0.7220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

1.0958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3666

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.382

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251355

Reference Citation

The crystal structure and related material properties of LaPr3(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3251355, 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_LaPr3(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28051818
_cell_length_b   8.11151247
_cell_length_c   5.97866011
_cell_angle_alpha   70.12515499
_cell_angle_beta   67.10849321
_cell_angle_gamma   42.76634422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr3(CuSi3)2
_chemical_formula_sum   'La1 Pr3 Cu2 Si6'
_cell_volume   250.24489315
_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  0.24386429  0.75613471  0.24386529  1.0
  Pr  Pr1  1  0.24975750  0.25024250  0.24975650  1.0
  Pr  Pr2  1  0.74975750  0.75024250  0.74975650  1.0
  Pr  Pr3  1  0.75632926  0.24367074  0.75633026  1.0
  Cu  Cu4  1  0.66663969  0.66630991  0.33369109  1.0
  Cu  Cu5  1  0.33369009  0.33335931  0.66664069  1.0
  Si  Si6  1  0.83053582  0.83079090  0.16920910  1.0
  Si  Si7  1  0.82964660  0.33963332  0.17046128  1.0
  Si  Si8  1  0.66036668  0.17035240  0.33974219  1.0
  Si  Si9  1  0.33974119  0.82953972  0.66036768  1.0
  Si  Si10  1  0.17046028  0.66025881  0.82964860  1.0
  Si  Si11  1  0.16920810  0.16946318  0.83053682  1.0

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