CeRe4SiGe

高熵材料 HEA

MP-ID: mp-3251282 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeRe4SiGe

MP-ID

mp-3251282

Elements

Sites

Density

13.5424

g/cm³

Volume

120.86

Å³

Cell a

7.3240

Cell b

7.3240

Cell c

4.1252

α Angle

90.00

β Angle

90.00

γ Angle

146.89

Space Group

Amm2

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
12.61	7.0205	68.6	(1,-1,0)
22.22	4.0003	1.3	(1,0,0)
25.04	3.5566	1.5	(1,-1,1)
25.37	3.5102	4.0	(2,-2,0)
28.66	3.1149	1.4	(1,-2,0)
28.66	3.1149	1.4	(2,-1,0)
33.52	2.6734	6.9	(2,-2,1)
36.13	2.4858	100.0	(2,-1,1)
38.47	2.3402	6.2	(3,-3,0)
38.65	2.3298	3.4	(3,-2,0)
43.36	2.0867	24.0	(1,1,0)
43.90	2.0626	23.2	(0,0,2)
44.51	2.0354	1.3	(3,-3,1)
44.67	2.0286	41.7	(3,-2,1)
45.34	2.0002	6.2	(2,0,0)
45.85	1.9789	6.0	(1,-1,2)
50.48	1.8079	2.9	(4,-3,0)
51.38	1.7783	1.2	(2,-2,2)
52.11	1.7551	5.3	(4,-4,0)
55.50	1.6558	12.6	(4,-3,1)
55.90	1.6449	1.6	(1,-3,1)
55.90	1.6449	1.6	(3,-1,1)
59.34	1.5574	1.8	(2,-4,0)
59.34	1.5574	1.8	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.42183

eV/atom

Energy/atom

-38.01166

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0117

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

0.5632

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0110

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.1474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2819

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251282

Reference Citation

The crystal structure and related material properties of CeRe4SiGe were obtained from the Materials Project database (MP-ID: mp-3251282, 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_CeRe4SiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32398739
_cell_length_b   7.32398784
_cell_length_c   4.12516182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.89352817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeRe4SiGe
_chemical_formula_sum   'Ce1 Re4 Si1 Ge1'
_cell_volume   120.86071787
_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  0.00212165  0.99787835  0.00000000  1.0
  Re  Re1  1  0.18825901  0.81174099  0.50000000  1.0
  Re  Re2  1  0.30079811  0.69920189  0.00000000  1.0
  Re  Re3  1  0.80721882  0.19278118  0.50000000  1.0
  Re  Re4  1  0.69446652  0.30553348  0.00000000  1.0
  Si  Si5  1  0.59208066  0.40791934  0.50000000  1.0
  Ge  Ge6  1  0.41505623  0.58494377  0.50000000  1.0

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