Nd2Re2Si2C

高熵材料 HEA

MP-ID: mp-1025210 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd2Re2Si2C

MP-ID

mp-1025210

Elements

Sites

Density

9.4035

g/cm³

Volume

128.75

Å³

Cell a

5.9418

Cell b

5.9418

Cell c

7.1826

α Angle

54.71

β Angle

54.71

γ Angle

40.08

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
15.65	5.6639	35.0	(0,0,1)
16.21	5.4676	1.1	(1,1,1)
20.17	4.4018	7.8	(1,1,0)
24.08	3.6959	7.0	(1,0,0)
24.81	3.5890	9.1	(1,1,2)
25.14	3.5419	19.9	(1,0,1)
31.59	2.8320	1.3	(0,0,2)
32.15	2.7837	6.8	(1,0,-1)
32.55	2.7512	44.6	(1,1,-1)
32.73	2.7359	96.1	(2,1,1)
32.76	2.7338	14.4	(2,2,2)
33.40	2.6827	11.2	(2,2,1)
34.57	2.5944	100.0	(1,0,2)
37.79	2.3808	27.4	(2,1,0)
38.64	2.3302	6.7	(1,1,3)
39.38	2.2881	29.3	(2,2,3)
43.89	2.0629	2.5	(2,1,3)
44.50	2.0361	30.2	(1,-1,0)
45.08	2.0112	3.8	(1,0,-2)
46.38	1.9578	3.4	(3,2,2)
47.45	1.9160	4.3	(1,-1,1)
47.69	1.9071	5.2	(1,1,-2)
48.13	1.8906	5.9	(1,0,3)
48.20	1.8880	3.4	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.56213

eV/atom

Energy/atom

-8.34986

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3499

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.2088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

0.5794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4582

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvssr aaaefxjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025210

Reference Citation

The crystal structure and related material properties of Nd2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025210, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nd2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94181059
_cell_length_b   5.94181059
_cell_length_c   7.18258260
_cell_angle_alpha   54.70946063
_cell_angle_beta   54.70946063
_cell_angle_gamma   40.07929352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Re2Si2C
_chemical_formula_sum   'Nd2 Re2 Si2 C1'
_cell_volume   128.74697488
_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
  Nd  Nd0  1  0.42839300  0.42839300  0.30339100  1.0
  Nd  Nd1  1  0.57160700  0.57160700  0.69660900  1.0
  Re  Re2  1  0.79598000  0.79598000  0.08728900  1.0
  Re  Re3  1  0.20402000  0.20402000  0.91271100  1.0
  Si  Si4  1  0.85062900  0.85062900  0.69780000  1.0
  Si  Si5  1  0.14937100  0.14937100  0.30220000  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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