Nd2Fe2Si2C

High-Entropy Materials HEA

MP-ID: mp-6638 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd2Fe2Si2C

MP-ID

mp-6638

Elements

Sites

Density

6.6026

g/cm³

Volume

117.79

Å³

Cell a

5.7648

Cell b

5.7648

Cell c

6.9711

α Angle

54.18

β Angle

54.18

γ Angle

40.59

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
16.27	5.4477	1.5	(0,0,1)
16.70	5.3079	4.3	(1,1,1)
21.03	4.2254	11.6	(1,1,0)
24.63	3.6147	62.1	(1,0,0)
25.57	3.4843	33.4	(1,1,2)
25.68	3.4684	1.8	(1,0,1)
32.88	2.7239	21.2	(0,0,2)
33.20	2.6984	37.3	(1,0,-1)
33.65	2.6637	68.5	(2,1,1)
33.77	2.6539	26.7	(2,2,2)
34.01	2.6360	35.5	(1,1,-1)
34.66	2.5879	30.0	(2,2,1)
35.58	2.5229	100.0	(1,0,2)
36.00	2.4945	30.9	(2,1,2)
39.12	2.3029	38.9	(2,1,0)
39.98	2.2551	8.1	(1,1,3)
40.55	2.2248	22.2	(2,2,3)
45.36	1.9995	36.8	(1,-1,0)
46.81	1.9406	1.0	(1,0,-2)
47.81	1.9024	2.9	(3,2,2)
49.88	1.8281	2.2	(1,1,-2)
50.24	1.8159	7.2	(0,0,3)
50.27	1.8150	13.6	(2,1,-1)
50.50	1.8073	2.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.60161

eV/atom

Energy/atom

-7.25275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2528

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

1.2093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

High-Entropy Alloy Features

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

0.4358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4538

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.410

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacwagl aaadmqsh aaaeqsaz aaaezsvh aaafbwju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6638

Reference Citation

The crystal structure and related material properties of Nd2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-6638, 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_Nd2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76478846
_cell_length_b   5.76478846
_cell_length_c   6.97109401
_cell_angle_alpha   54.18248860
_cell_angle_beta   54.18248860
_cell_angle_gamma   40.58849939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Fe2Si2C
_chemical_formula_sum   'Nd2 Fe2 Si2 C1'
_cell_volume   117.79072524
_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  0.94160700  0.94160700  0.79922900  1.0
  Nd  Nd1  1  0.05839300  0.05839300  0.20077100  1.0
  Fe  Fe2  1  0.30437600  0.30437600  0.58776100  1.0
  Fe  Fe3  1  0.69562400  0.69562400  0.41223900  1.0
  Si  Si4  1  0.67677400  0.67677400  0.76068200  1.0
  Si  Si5  1  0.32322600  0.32322600  0.23931800  1.0
  C  C6  1  0.50000000  0.50000000  0.50000000  1.0

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