Gd2Re2Si2C

高熵材料 HEA

MP-ID: mp-1025361 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Gd2Re2Si2C

MP-ID

mp-1025361

Elements

Sites

Density

10.1511

g/cm³

Volume

123.52

Å³

Cell a

5.8493

Cell b

5.8493

Cell c

7.0226

α Angle

55.06

β Angle

55.06

γ Angle

40.47

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
15.93	5.5624	29.1	(0,0,1)
20.43	4.3471	6.3	(1,1,0)
24.26	3.6684	9.5	(1,0,0)
25.38	3.5089	9.4	(1,1,2)
25.41	3.5053	16.8	(1,0,1)
32.19	2.7812	2.1	(0,0,2)
32.52	2.7537	5.6	(1,0,-1)
33.00	2.7143	43.8	(1,1,-1)
33.13	2.7044	95.2	(2,1,1)
33.41	2.6823	12.0	(2,2,2)
33.90	2.6443	13.0	(2,2,1)
35.11	2.5557	100.0	(1,0,2)
38.20	2.3561	23.6	(2,1,0)
39.52	2.2802	5.3	(1,1,3)
40.29	2.2382	28.5	(2,2,3)
44.75	2.0252	1.6	(2,1,3)
44.80	2.0231	29.9	(1,-1,0)
45.73	1.9839	3.4	(1,0,-2)
47.10	1.9293	3.1	(3,2,2)
47.84	1.9012	3.6	(1,-1,1)
48.44	1.8792	4.9	(1,1,-2)
48.90	1.8627	6.1	(2,1,-1)
49.01	1.8587	5.1	(1,0,3)
49.14	1.8541	2.9	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.60393

eV/atom

Energy/atom

-11.05108

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0511

eV/atom

Volume/atom

17.65

Å³

c/a Ratio

1.2006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0430

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.113690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 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

0.5842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4346

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadohal aaadtytg aaadysni aaaeqfag aaafibto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025361

Reference Citation

The crystal structure and related material properties of Gd2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025361, 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_Gd2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84925456
_cell_length_b   5.84925456
_cell_length_c   7.02255375
_cell_angle_alpha   55.05751503
_cell_angle_beta   55.05751503
_cell_angle_gamma   40.46987425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Re2Si2C
_chemical_formula_sum   'Gd2 Re2 Si2 C1'
_cell_volume   123.52006660
_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
  Gd  Gd0  1  0.42797900  0.42797900  0.30060700  1.0
  Gd  Gd1  1  0.57202100  0.57202100  0.69939300  1.0
  Re  Re2  1  0.79312100  0.79312100  0.09047400  1.0
  Re  Re3  1  0.20687900  0.20687900  0.90952600  1.0
  Si  Si4  1  0.85646900  0.85646900  0.68582800  1.0
  Si  Si5  1  0.14353100  0.14353100  0.31417200  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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