La(Al2Fe)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-977054 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

La(Al2Fe)4

MP-ID

mp-977054

Elements

Sites

Density

4.8722

g/cm³

Volume

197.04

Å³

Cell a

5.0055

Cell b

6.7552

Cell c

6.7553

α Angle

97.90

β Angle

68.25

γ Angle

111.76

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.12	6.2743	43.1	(0,0,1)
14.12	6.2740	43.1	(0,1,0)
20.01	4.4366	12.0	(0,1,-1)
20.01	4.4364	12.0	(0,1,1)
20.37	4.3600	23.9	(1,-1,1)
20.37	4.3596	23.9	(1,-1,0)
20.37	4.3596	23.9	(1,0,1)
20.37	4.3593	23.9	(1,0,0)
28.45	3.1371	59.3	(0,0,2)
28.45	3.1370	59.3	(0,2,0)
28.71	3.1099	18.8	(1,-1,2)
28.71	3.1098	18.8	(1,-2,1)
28.71	3.1097	18.9	(1,0,2)
28.71	3.1097	18.9	(1,-2,0)
28.71	3.1094	18.8	(1,-1,-1)
28.71	3.1093	18.8	(1,0,-1)
28.71	3.1093	18.8	(1,1,1)
28.71	3.1093	18.8	(1,1,0)
31.89	2.8060	17.4	(0,1,-2)
31.89	2.8059	17.4	(0,2,-1)
31.89	2.8059	17.3	(0,1,2)
31.90	2.8058	17.3	(0,2,1)
35.24	2.5466	28.0	(1,-2,2)
35.25	2.5463	28.0	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.39119

eV/atom

Energy/atom

-5.68202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2063

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

1.3496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4199

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.037660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.5427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1846

smaller = more stable mixing

VEC

4.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbob aaadsutu aaaelnsa aaaeubqw aaafxagy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977054

Reference Citation

The crystal structure and related material properties of La(Al2Fe)4 were obtained from the Materials Project database (MP-ID: mp-977054, 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_La(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00547449
_cell_length_b   6.75516580
_cell_length_c   6.75532246
_cell_angle_alpha   97.89808674
_cell_angle_beta   68.24675045
_cell_angle_gamma   111.75521159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(Al2Fe)4
_chemical_formula_sum   'La1 Al8 Fe4'
_cell_volume   197.04032114
_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  0.00000000  0.00000000  -0.00000000  1.0
  Al  Al1  1  0.50001523  0.22872438  0.22873102  1.0
  Al  Al2  1  0.27119098  0.77119942  0.22878794  1.0
  Al  Al3  1  -0.00001176  0.34577209  0.34583392  1.0
  Al  Al4  1  0.65415148  0.65424412  0.34577986  1.0
  Al  Al5  1  0.00001176  0.65422791  0.65416608  1.0
  Al  Al6  1  0.34584952  0.34575588  0.65422014  1.0
  Al  Al7  1  0.49998477  0.77127562  0.77126898  1.0
  Al  Al8  1  0.72881002  0.22880058  0.77121106  1.0
  Fe  Fe9  1  0.00000000  0.50000000  -0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.50000000  -0.00000000  1.0
  Fe  Fe11  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe12  1  0.50000000  0.00000000  0.50000000  1.0

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