Fe3H

传统材料 TRA

MP-ID: mp-984102 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Fe3H

MP-ID

mp-984102

Elements

Sites

Density

6.7376

g/cm³

Volume

83.08

Å³

Cell a

5.1527

Cell b

5.1527

Cell c

3.6131

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
19.90	4.4624	15.5	(1,0,-1,0)
31.87	2.8081	42.1	(1,0,-1,1)
31.87	2.8081	21.0	(1,-1,0,1)
34.82	2.5764	9.0	(1,1,-2,0)
34.82	2.5764	18.0	(2,-1,-1,0)
40.43	2.2312	28.3	(2,0,-2,0)
40.43	2.2312	14.2	(2,-2,0,0)
47.92	1.8984	100.0	(2,0,-2,1)
47.92	1.8984	50.0	(2,-2,0,1)
50.52	1.8065	28.4	(0,0,0,2)
54.40	1.6866	5.5	(3,-1,-2,0)
54.40	1.6866	2.8	(3,-2,-1,0)
54.82	1.6745	1.9	(1,0,-1,2)
60.59	1.5283	10.0	(3,-1,-2,1)
62.43	1.4875	3.1	(3,0,-3,0)
62.43	1.4875	1.6	(3,-3,0,0)
62.82	1.4791	8.7	(2,-1,-1,2)
66.61	1.4040	11.3	(2,0,-2,2)
66.61	1.4040	5.6	(2,-2,0,2)
68.18	1.3755	1.4	(3,0,-3,1)
73.52	1.2882	8.0	(2,2,-4,0)
73.52	1.2882	16.0	(4,-2,-2,0)
77.41	1.2328	1.8	(2,1,-3,2)
77.41	1.2328	3.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.56675

eV/atom

Energy/atom

-6.63456

eV/atom

Energy above Hull

0.6004

eV/atom

Uncorrected Energy

-6.5898

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

0.7012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.7045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.177000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Fe-rich Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadonyd aaadukss aaadynwx aaaeptfk aaafbklh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984102

Reference Citation

The crystal structure and related material properties of Fe3H were obtained from the Materials Project database (MP-ID: mp-984102, 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_Fe3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15272547
_cell_length_b   5.15272547
_cell_length_c   3.61308800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3H
_chemical_formula_sum   'Fe6 H2'
_cell_volume   83.07745990
_cell_formula_units_Z   2
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  0.17272700  0.34545500  0.25000000  1.0
  Fe  Fe1  1  0.65454500  0.82727300  0.25000000  1.0
  Fe  Fe2  1  0.17272700  0.82727300  0.25000000  1.0
  Fe  Fe3  1  0.82727300  0.65454500  0.75000000  1.0
  Fe  Fe4  1  0.34545500  0.17272700  0.75000000  1.0
  Fe  Fe5  1  0.82727300  0.17272700  0.75000000  1.0
  H  H6  1  0.33333300  0.66666700  0.75000000  1.0
  H  H7  1  0.66666700  0.33333300  0.25000000  1.0

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