La21Fe8Bi7C12

高熵材料 HEA

MP-ID: mp-647363 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

La21Fe8Bi7C12

MP-ID

mp-647363

Elements

Sites

Density

7.3562

g/cm³

Volume

1,122.07

Å³

Cell a

11.6639

Cell b

11.6639

Cell c

11.6639

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
9.29	9.5236	3.4	(1,1,1)
18.63	4.7618	5.8	(2,2,2)
21.55	4.1238	5.8	(2,2,0)
23.51	3.7843	1.3	(3,2,2)
24.13	3.6885	4.2	(3,2,1)
26.47	3.3671	2.0	(3,3,2)
28.11	3.1745	100.0	(3,3,3)
30.66	2.9160	44.8	(4,2,2)
32.10	2.7882	43.4	(4,3,2)
32.57	2.7492	76.7	(4,3,3)
35.69	2.5155	10.8	(4,4,3)
36.12	2.4868	8.3	(4,4,2)
38.99	2.3098	1.0	(5,3,3)
39.39	2.2875	5.3	(5,3,2)
42.08	2.1475	38.3	(5,4,4)
43.91	2.0619	4.7	(4,4,0)
45.34	2.0004	8.2	(5,5,4)
46.73	1.9440	32.6	(5,5,2)
47.75	1.9047	3.8	(6,4,3)
49.42	1.8442	2.3	(6,4,2)
50.40	1.8106	5.3	(6,5,4)
50.72	1.7998	6.4	(6,5,3)
52.01	1.7584	1.3	(6,5,5)
54.51	1.6835	15.9	(6,6,4)

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Energy Properties

Formation Energy/atom

-0.53034

eV/atom

Energy/atom

-6.97655

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9766

eV/atom

Volume/atom

23.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3518

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2876

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7055

J/mol·K

Ω Parameter

0.3568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5963

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9288

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaczaqe aaadroyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647363

Reference Citation

The crystal structure and related material properties of La21Fe8Bi7C12 were obtained from the Materials Project database (MP-ID: mp-647363, 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_La21Fe8Bi7C12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.66393425
_cell_length_b   11.66393425
_cell_length_c   11.66393425
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La21Fe8Bi7C12
_chemical_formula_sum   'La21 Fe8 Bi7 C12'
_cell_volume   1122.07061766
_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  0.15786000  0.84214000  0.50000000  1.0
  La  La1  1  0.84214000  0.50000000  0.50000000  1.0
  La  La2  1  0.13741900  0.58774200  0.13741900  1.0
  La  La3  1  0.15786000  0.50000000  0.50000000  1.0
  La  La4  1  0.50000000  0.84214000  0.15786000  1.0
  La  La5  1  0.41225800  0.86258100  0.86258100  1.0
  La  La6  1  0.13741900  0.13741900  0.13741900  1.0
  La  La7  1  0.84214000  0.50000000  0.15786000  1.0
  La  La8  1  0.84214000  0.15786000  0.50000000  1.0
  La  La9  1  0.86258100  0.86258100  0.41225800  1.0
  La  La10  1  0.50000000  0.84214000  0.50000000  1.0
  La  La11  1  0.86258100  0.86258100  0.86258100  1.0
  La  La12  1  0.50000000  0.50000000  0.15786000  1.0
  La  La13  1  0.50000000  0.15786000  0.50000000  1.0
  La  La14  1  0.58774200  0.13741900  0.13741900  1.0
  La  La15  1  0.86258100  0.41225800  0.86258100  1.0
  La  La16  1  0.50000000  0.50000000  0.84214000  1.0
  La  La17  1  0.50000000  0.15786000  0.84214000  1.0
  La  La18  1  0.13741900  0.13741900  0.58774200  1.0
  La  La19  1  0.15786000  0.50000000  0.84214000  1.0
  La  La20  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe21  1  0.69635900  0.69635900  0.69635900  1.0
  Fe  Fe22  1  0.30364100  0.30364100  0.30364100  1.0
  Fe  Fe23  1  0.69635900  0.91092300  0.69635900  1.0
  Fe  Fe24  1  0.08907700  0.30364100  0.30364100  1.0
  Fe  Fe25  1  0.91092300  0.69635900  0.69635900  1.0
  Fe  Fe26  1  0.30364100  0.30364100  0.08907700  1.0
  Fe  Fe27  1  0.30364100  0.08907700  0.30364100  1.0
  Fe  Fe28  1  0.69635900  0.69635900  0.91092300  1.0
  Bi  Bi29  1  0.20908000  0.20908000  0.79092000  1.0
  Bi  Bi30  1  0.79092000  0.20908000  0.79092000  1.0
  Bi  Bi31  1  0.20908000  0.79092000  0.79092000  1.0
  Bi  Bi32  1  0.79092000  0.20908000  0.20908000  1.0
  Bi  Bi33  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi34  1  0.20908000  0.79092000  0.20908000  1.0
  Bi  Bi35  1  0.79092000  0.79092000  0.20908000  1.0
  C  C36  1  0.60860800  0.60860800  0.89139200  1.0
  C  C37  1  0.89139200  0.60860800  0.89139200  1.0
  C  C38  1  0.39139200  0.10860800  0.10860800  1.0
  C  C39  1  0.60860800  0.89139200  0.89139200  1.0
  C  C40  1  0.10860800  0.10860800  0.39139200  1.0
  C  C41  1  0.10860800  0.39139200  0.39139200  1.0
  C  C42  1  0.39139200  0.39139200  0.10860800  1.0
  C  C43  1  0.39139200  0.10860800  0.39139200  1.0
  C  C44  1  0.89139200  0.60860800  0.60860800  1.0
  C  C45  1  0.10860800  0.39139200  0.10860800  1.0
  C  C46  1  0.89139200  0.89139200  0.60860800  1.0
  C  C47  1  0.60860800  0.89139200  0.60860800  1.0

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