CePr3(CuSi3)2

高熵材料 HEA

MP-ID: mp-3250779 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CePr3(CuSi3)2

MP-ID

mp-3250779

Elements

Sites

Density

5.7770

g/cm³

Volume

246.75

Å³

Cell a

8.2545

Cell b

8.1045

Cell c

5.9355

α Angle

70.08

β Angle

67.38

γ Angle

42.54

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
16.25	5.4559	1.0	(1,0,0)
20.46	4.3407	9.1	(1,0,1)
24.24	3.6719	3.5	(2,1,0)
25.37	3.5105	15.4	(2,2,0)
25.40	3.5071	30.8	(1,0,-1)
32.81	2.7296	50.2	(1,2,-1)
32.83	2.7279	100.0	(2,0,0)
33.50	2.6751	1.2	(2,0,1)
41.61	2.1703	18.9	(2,0,2)
44.73	2.0261	15.5	(3,2,-1)
44.73	2.0261	15.5	(3,4,1)
44.77	2.0241	15.4	(0,2,2)
49.37	1.8460	5.1	(0,2,-2)
49.38	1.8455	10.3	(3,0,1)
49.66	1.8360	4.1	(4,2,0)
49.70	1.8345	2.1	(1,-2,-1)
52.11	1.7553	2.3	(4,4,0)
52.16	1.7535	4.5	(2,0,-2)
56.56	1.6273	10.4	(3,4,-1)
56.61	1.6259	10.4	(3,0,-1)
56.61	1.6259	10.4	(1,4,1)
62.73	1.4811	21.9	(5,2,1)
62.77	1.4803	10.9	(2,-2,0)
68.79	1.3648	1.9	(2,4,-2)

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Energy Properties

Formation Energy/atom

-0.76873

eV/atom

Energy/atom

-16.88445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8845

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

0.7191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

1.0721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3642

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250779

Reference Citation

The crystal structure and related material properties of CePr3(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3250779, 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_CePr3(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25446047
_cell_length_b   8.10453475
_cell_length_c   5.93547084
_cell_angle_alpha   70.08113315
_cell_angle_beta   67.38351498
_cell_angle_gamma   42.53535913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePr3(CuSi3)2
_chemical_formula_sum   'Ce1 Pr3 Cu2 Si6'
_cell_volume   246.74953458
_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
  Ce  Ce0  1  0.24288123  0.75711777  0.24288223  1.0
  Pr  Pr1  1  0.25027435  0.24972565  0.25027335  1.0
  Pr  Pr2  1  0.75027435  0.74972565  0.75027335  1.0
  Pr  Pr3  1  0.75623914  0.24376086  0.75624014  1.0
  Cu  Cu4  1  0.66534803  0.66746952  0.33253148  1.0
  Cu  Cu5  1  0.33253048  0.33465097  0.66534903  1.0
  Si  Si6  1  0.83251862  0.82978567  0.17021433  1.0
  Si  Si7  1  0.82893810  0.33966643  0.17092063  1.0
  Si  Si8  1  0.66033357  0.17106090  0.33952516  1.0
  Si  Si9  1  0.33952416  0.82908037  0.66033457  1.0
  Si  Si10  1  0.17091963  0.66047584  0.82894010  1.0
  Si  Si11  1  0.17021333  0.16748038  0.83251962  1.0

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