Fe11MoC4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-995434 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Fe11MoC4

MP-ID

mp-995434

Elements

Sites

Density

7.6038

g/cm³

Volume

165.59

Å³

Cell a

2.9225

Cell b

5.5860

Cell c

10.1437

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.72	10.1437	4.1	(0,0,1)
18.13	4.8931	1.7	(0,1,1)
23.69	3.7550	1.3	(0,1,2)
35.40	2.5359	11.5	(0,0,4)
35.45	2.5322	1.0	(1,0,2)
35.79	2.5090	2.0	(1,1,1)
39.01	2.3091	1.0	(0,1,4)
40.81	2.2110	100.0	(1,0,3)
41.96	2.1534	92.2	(0,2,3)
44.89	2.0192	98.0	(1,2,0)
54.26	1.6906	20.8	(0,0,6)
55.11	1.6665	2.2	(1,0,5)
56.03	1.6414	2.0	(0,2,5)
58.42	1.5796	9.2	(1,2,4)
63.68	1.4612	15.6	(2,0,0)
67.01	1.3965	13.0	(0,4,0)
72.86	1.2983	3.9	(1,0,7)
72.99	1.2962	31.4	(1,2,6)
73.65	1.2863	3.8	(0,2,7)
75.02	1.2661	2.0	(2,0,4)
78.13	1.2233	1.8	(0,4,4)
79.22	1.2091	24.8	(2,2,3)
81.53	1.1807	23.0	(1,4,3)
88.43	1.1055	9.3	(2,0,6)

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Energy Properties

Formation Energy/atom

0.19591

eV/atom

Energy/atom

-8.61283

eV/atom

Energy above Hull

0.2064

eV/atom

Uncorrected Energy

-8.6128

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

3.4709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.6143

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.118450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.688

Element Family

3d-TM

Solute Fraction

0.313

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7775

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4638

J/mol·K

Ω Parameter

0.3957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3101

smaller = more stable mixing

VEC

6.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7077

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacervm aaaduwik aaaeacxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995434

Reference Citation

The crystal structure and related material properties of Fe11MoC4 were obtained from the Materials Project database (MP-ID: mp-995434, 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_Fe11MoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92246900
_cell_length_b   5.58597500
_cell_length_c   10.14367700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe11MoC4
_chemical_formula_sum   'Fe11 Mo1 C4'
_cell_volume   165.59389158
_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  0.25011600  0.00000000  0.82364800  1.0
  Fe  Fe1  1  0.74623200  0.24147800  0.31421700  1.0
  Fe  Fe2  1  0.74623200  0.24147800  0.68578300  1.0
  Fe  Fe3  1  0.74623200  0.75852200  0.31421700  1.0
  Fe  Fe4  1  0.74623200  0.75852200  0.68578300  1.0
  Fe  Fe5  1  0.25258500  0.50000000  0.18483300  1.0
  Fe  Fe6  1  0.25258500  0.50000000  0.81516700  1.0
  Fe  Fe7  1  0.25011600  0.00000000  0.17635200  1.0
  Fe  Fe8  1  0.76521500  0.74462800  0.00000000  1.0
  Fe  Fe9  1  0.23824600  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.76521500  0.25537200  0.00000000  1.0
  Mo  Mo11  1  0.23877200  0.50000000  0.50000000  1.0
  C  C12  1  0.26534500  0.50000000  0.00000000  1.0
  C  C13  1  0.73638700  0.77436900  0.50000000  1.0
  C  C14  1  0.73638700  0.22563100  0.50000000  1.0
  C  C15  1  0.26624700  0.00000000  0.00000000  1.0

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