La2Fe2Si2C

高熵材料 HEA

MP-ID: mp-1025290 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

La2Fe2Si2C

MP-ID

mp-1025290

Elements

Sites

Density

6.1303

g/cm³

Volume

123.97

Å³

Cell a

5.8180

Cell b

5.8180

Cell c

7.1073

α Angle

55.61

β Angle

55.61

γ Angle

40.17

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
15.61	5.6782	3.9	(0,0,1)
16.58	5.3481	1.7	(1,1,1)
20.34	4.3655	12.7	(1,1,0)
24.50	3.6333	62.5	(1,0,0)
25.11	3.5470	37.1	(1,1,2)
25.59	3.4815	3.8	(1,0,1)
31.51	2.8391	19.5	(0,0,2)
32.41	2.7626	48.0	(1,0,-1)
32.53	2.7522	42.7	(1,1,-1)
33.40	2.6829	59.0	(2,1,1)
33.51	2.6740	37.2	(2,2,2)
34.00	2.6366	26.3	(2,2,1)
34.90	2.5710	100.0	(1,0,2)
35.83	2.5064	34.8	(2,1,2)
38.26	2.3525	50.4	(2,1,0)
38.84	2.3185	12.9	(1,1,3)
40.11	2.2480	18.4	(2,2,3)
41.37	2.1827	1.4	(2,2,0)
44.52	2.0350	1.1	(2,1,3)
45.19	2.0067	2.4	(1,0,-2)
45.40	1.9979	38.4	(1,-1,0)
47.42	1.9173	4.7	(3,2,2)
47.56	1.9118	2.2	(1,1,-2)
48.07	1.8927	8.9	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.58237

eV/atom

Energy/atom

-7.28147

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0402

eV/atom

Volume/atom

17.71

Å³

c/a Ratio

1.2216

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

La · 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

0.4333

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4694

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadodfo aaadummp aaaeqegl aaafbced aaagjrlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025290

Reference Citation

The crystal structure and related material properties of La2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025290, 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_La2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81798141
_cell_length_b   5.81798141
_cell_length_c   7.10728539
_cell_angle_alpha   55.60711335
_cell_angle_beta   55.60711335
_cell_angle_gamma   40.16763380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Fe2Si2C
_chemical_formula_sum   'La2 Fe2 Si2 C1'
_cell_volume   123.97355549
_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
  La  La0  1  0.44545774  0.44545774  0.30262375  1.0
  La  La1  1  0.55454226  0.55454226  0.69737625  1.0
  Fe  Fe2  1  0.81143634  0.81143634  0.07770187  1.0
  Fe  Fe3  1  0.18856366  0.18856366  0.92229813  1.0
  Si  Si4  1  0.80670891  0.80670891  0.76204462  1.0
  Si  Si5  1  0.19329109  0.19329109  0.23795538  1.0
  C  C6  1  0.00000000  0.00000000  -0.00000000  1.0

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