Pr2Re2Si2C

高熵材料 HEA

MP-ID: mp-1025384 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr2Re2Si2C

MP-ID

mp-1025384

Elements

Sites

Density

9.1489

g/cm³

Volume

131.12

Å³

Cell a

5.9805

Cell b

5.9805

Cell c

7.2344

α Angle

54.68

β Angle

54.68

γ Angle

40.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.54	5.7032	36.5	(0,0,1)
16.10	5.5054	1.3	(1,1,1)
20.04	4.4304	8.2	(1,1,0)
23.96	3.7142	6.4	(1,0,0)
24.63	3.6149	8.7	(1,1,2)
25.01	3.5604	21.5	(1,0,1)
31.37	2.8516	1.2	(0,0,2)
31.97	2.7997	7.1	(1,0,-1)
32.33	2.7694	45.1	(1,1,-1)
32.53	2.7527	15.9	(2,2,2)
32.54	2.7516	96.3	(2,1,1)
33.18	2.7004	10.5	(2,2,1)
34.36	2.6103	100.0	(1,0,2)
37.56	2.3947	29.1	(2,1,0)
38.35	2.3469	7.7	(1,1,3)
39.09	2.3045	29.4	(2,2,3)
43.59	2.0764	2.7	(2,1,3)
44.28	2.0455	30.5	(1,-1,0)
44.78	2.0238	4.0	(1,0,-2)
46.07	1.9701	3.4	(3,2,2)
47.21	1.9254	4.4	(1,-1,1)
47.35	1.9198	5.1	(1,1,-2)
47.80	1.9030	6.0	(1,0,3)
47.85	1.9011	3.4	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.53744

eV/atom

Energy/atom

-8.33298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3330

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.2097

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

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

2.1407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4622

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbcct aaadodbe aaadvvlg aaaeqeji aaafbcap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025384

Reference Citation

The crystal structure and related material properties of Pr2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025384, 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_Pr2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98052702
_cell_length_b   5.98052702
_cell_length_c   7.23439997
_cell_angle_alpha   54.68092499
_cell_angle_beta   54.68092499
_cell_angle_gamma   40.00000596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Re2Si2C
_chemical_formula_sum   'Pr2 Re2 Si2 C1'
_cell_volume   131.11903702
_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
  Pr  Pr0  1  0.42881100  0.42881100  0.30466400  1.0
  Pr  Pr1  1  0.57118900  0.57118900  0.69533600  1.0
  Re  Re2  1  0.79697600  0.79697600  0.08726100  1.0
  Re  Re3  1  0.20302400  0.20302400  0.91273900  1.0
  Si  Si4  1  0.84763300  0.84763300  0.70346100  1.0
  Si  Si5  1  0.15236700  0.15236700  0.29653900  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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