Fe2Mo4N

高熵材料 HEA 传统材料 TRA

MP-ID: mp-644758 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe2Mo4N

MP-ID

mp-644758

Elements

Sites

Density

9.4553

g/cm³

Volume

357.88

Å³

Cell a

7.9693

Cell b

7.9693

Cell c

7.9693

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-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 24)

2θ	d (Å)	I	hkl
13.61	6.5069	1.9	(1,1,1)
22.31	3.9846	1.0	(2,1,1)
27.41	3.2534	2.5	(2,2,2)
31.76	2.8176	1.6	(2,2,0)
34.69	2.5856	25.3	(3,2,2)
39.16	2.3005	40.2	(3,3,2)
41.64	2.1690	100.0	(3,2,0)
45.53	1.9923	38.2	(4,2,2)
47.74	1.9050	2.1	(4,3,2)
48.46	1.8784	6.1	(4,3,3)
53.97	1.6991	9.5	(4,4,2)
56.58	1.6267	1.3	(4,4,4)
58.48	1.5782	4.0	(5,2,2)
63.39	1.4673	5.0	(4,2,-1)
66.35	1.4088	1.8	(4,4,0)
68.10	1.3769	10.4	(5,5,3)
70.96	1.3282	35.6	(5,5,2)
72.65	1.3014	10.2	(5,5,5)
73.21	1.2928	3.1	(6,4,4)
77.10	1.2371	4.7	(6,5,4)
77.65	1.2297	2.1	(5,2,-1)
79.83	1.2014	1.2	(6,5,5)
85.78	1.1327	18.0	(7,4,4)
88.47	1.1051	5.3	(6,5,1)

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Energy Properties

Formation Energy/atom

-0.13660

eV/atom

Energy/atom

-9.94530

eV/atom

Energy above Hull

0.0391

eV/atom

Uncorrected Energy

-9.8937

eV/atom

Volume/atom

12.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3752

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceomc aaacyizm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644758

Reference Citation

The crystal structure and related material properties of Fe2Mo4N were obtained from the Materials Project database (MP-ID: mp-644758, 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_Fe2Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96927161
_cell_length_b   7.96927161
_cell_length_c   7.96927161
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Mo4N
_chemical_formula_sum   'Fe8 Mo16 N4'
_cell_volume   357.88285172
_cell_formula_units_Z   4
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  0.91935000  0.91935000  0.24195000  1.0
  Fe  Fe1  1  0.24195000  0.91935000  0.91935000  1.0
  Fe  Fe2  1  0.91935000  0.24195000  0.91935000  1.0
  Fe  Fe3  1  0.33065000  0.00805000  0.33065000  1.0
  Fe  Fe4  1  0.33065000  0.33065000  0.00805000  1.0
  Fe  Fe5  1  0.33065000  0.33065000  0.33065000  1.0
  Fe  Fe6  1  0.91935000  0.91935000  0.91935000  1.0
  Fe  Fe7  1  0.00805000  0.33065000  0.33065000  1.0
  Mo  Mo8  1  0.55723400  0.94276600  0.94276600  1.0
  Mo  Mo9  1  0.62500000  0.12500000  0.12500000  1.0
  Mo  Mo10  1  0.30723400  0.69276600  0.30723400  1.0
  Mo  Mo11  1  0.94276600  0.94276600  0.55723400  1.0
  Mo  Mo12  1  0.94276600  0.55723400  0.55723400  1.0
  Mo  Mo13  1  0.69276600  0.30723400  0.69276600  1.0
  Mo  Mo14  1  0.30723400  0.30723400  0.69276600  1.0
  Mo  Mo15  1  0.69276600  0.30723400  0.30723400  1.0
  Mo  Mo16  1  0.55723400  0.94276600  0.55723400  1.0
  Mo  Mo17  1  0.30723400  0.69276600  0.69276600  1.0
  Mo  Mo18  1  0.12500000  0.12500000  0.62500000  1.0
  Mo  Mo19  1  0.94276600  0.55723400  0.94276600  1.0
  Mo  Mo20  1  0.55723400  0.55723400  0.94276600  1.0
  Mo  Mo21  1  0.69276600  0.69276600  0.30723400  1.0
  Mo  Mo22  1  0.12500000  0.62500000  0.12500000  1.0
  Mo  Mo23  1  0.12500000  0.12500000  0.12500000  1.0
  N  N24  1  0.62500000  0.62500000  0.62500000  1.0
  N  N25  1  0.12500000  0.62500000  0.62500000  1.0
  N  N26  1  0.62500000  0.12500000  0.62500000  1.0
  N  N27  1  0.62500000  0.62500000  0.12500000  1.0

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