Fe21(MoC3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-641587 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Fe21(MoC3)2

MP-ID

mp-641587

Elements

Sites

Density

8.2587

g/cm³

Volume

288.87

Å³

Cell a

7.4200

Cell b

7.4200

Cell c

7.4200

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

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 23)

2θ	d (Å)	I	hkl
16.90	5.2468	3.6	(1,1,0)
23.99	3.7100	1.7	(2,1,1)
28.21	3.1639	1.5	(2,2,1)
34.18	2.6234	1.6	(2,2,0)
38.36	2.3464	40.6	(3,2,1)
42.19	2.1420	42.2	(3,3,2)
44.88	2.0195	100.0	(3,3,1)
49.11	1.8550	28.3	(4,2,2)
51.52	1.7737	26.8	(4,3,2)
52.31	1.7489	7.1	(4,3,3)
55.37	1.6592	5.3	(4,3,1)
57.60	1.6002	2.6	(4,4,3)
58.33	1.5820	12.3	(4,4,2)
66.70	1.4023	1.1	(5,4,3)
71.99	1.3117	5.2	(4,4,0)
74.58	1.2725	11.4	(5,4,1)
77.13	1.2367	27.6	(5,5,2)
79.02	1.2117	11.8	(5,5,5)
79.65	1.2037	1.3	(6,4,4)
82.16	1.1732	2.9	(6,4,2)
84.03	1.1518	6.6	(6,5,4)
87.13	1.1186	1.8	(6,5,5)
88.99	1.1000	3.2	(6,4,1)

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Energy Properties

Formation Energy/atom

0.02353

eV/atom

Energy/atom

-8.76777

eV/atom

Energy above Hull

0.0351

eV/atom

Uncorrected Energy

-8.7678

eV/atom

Volume/atom

9.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.9849

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.121110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7441

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1867

J/mol·K

Ω Parameter

0.4166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2920

smaller = more stable mixing

VEC

7.034

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecyev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641587

Reference Citation

The crystal structure and related material properties of Fe21(MoC3)2 were obtained from the Materials Project database (MP-ID: mp-641587, 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_Fe21(MoC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42002501
_cell_length_b   7.42002501
_cell_length_c   7.42002501
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe21(MoC3)2
_chemical_formula_sum   'Fe21 Mo2 C6'
_cell_volume   288.86911390
_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
  Fe  Fe0  1  0.33941600  0.00000000  0.66058400  1.0
  Fe  Fe1  1  0.00000000  0.33941600  0.66058400  1.0
  Fe  Fe2  1  0.15063700  0.61645400  0.61645400  1.0
  Fe  Fe3  1  0.66058400  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.61645400  0.15063700  0.61645400  1.0
  Fe  Fe5  1  0.66058400  0.33941600  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.66058400  0.33941600  1.0
  Fe  Fe7  1  0.00000000  0.33941600  0.00000000  1.0
  Fe  Fe8  1  0.33941600  0.66058400  0.00000000  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.33941600  1.0
  Fe  Fe10  1  0.66058400  0.00000000  0.33941600  1.0
  Fe  Fe11  1  0.00000000  0.66058400  0.00000000  1.0
  Fe  Fe12  1  0.38354600  0.38354600  0.84936300  1.0
  Fe  Fe13  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe14  1  0.33941600  0.00000000  0.00000000  1.0
  Fe  Fe15  1  0.38354600  0.84936300  0.38354600  1.0
  Fe  Fe16  1  0.61645400  0.61645400  0.15063700  1.0
  Fe  Fe17  1  0.38354600  0.38354600  0.38354600  1.0
  Fe  Fe18  1  0.00000000  0.00000000  0.66058400  1.0
  Fe  Fe19  1  0.61645400  0.61645400  0.61645400  1.0
  Fe  Fe20  1  0.84936300  0.38354600  0.38354600  1.0
  Mo  Mo21  1  0.25000000  0.25000000  0.25000000  1.0
  Mo  Mo22  1  0.75000000  0.75000000  0.75000000  1.0
  C  C23  1  0.72022000  0.27978000  0.72022000  1.0
  C  C24  1  0.72022000  0.27978000  0.27978000  1.0
  C  C25  1  0.72022000  0.72022000  0.27978000  1.0
  C  C26  1  0.27978000  0.27978000  0.72022000  1.0
  C  C27  1  0.27978000  0.72022000  0.72022000  1.0
  C  C28  1  0.27978000  0.72022000  0.27978000  1.0

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