FeH3

Traditional Materials TRA

MP-ID: mp-1080476 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

FeH3

MP-ID

mp-1080476

Elements

Sites

Density

5.5165

g/cm³

Volume

35.44

Å³

Cell a

3.2847

Cell b

3.2847

Cell c

3.2847

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 4)

2θ	d (Å)	I	hkl
38.77	2.3227	100.0	(1,1,0)
55.99	1.6424	16.9	(2,0,0)
70.18	1.3410	31.9	(2,1,1)
83.18	1.1613	9.3	(2,2,0)

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Energy Properties

Formation Energy/atom

0.29334

eV/atom

Energy/atom

-4.37054

eV/atom

Energy above Hull

0.3270

eV/atom

Uncorrected Energy

-4.2363

eV/atom

Volume/atom

4.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9429

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadavce aaadomzl aaadwegp aaaespnc aaafbntz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080476

Reference Citation

The crystal structure and related material properties of FeH3 were obtained from the Materials Project database (MP-ID: mp-1080476, 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_FeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28472600
_cell_length_b   3.28472600
_cell_length_c   3.28472600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH3
_chemical_formula_sum   'Fe2 H6'
_cell_volume   35.44030448
_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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.50000000  0.00000000  0.75000000  1.0
  H  H3  1  0.00000000  0.25000000  0.50000000  1.0
  H  H4  1  0.75000000  0.50000000  0.00000000  1.0
  H  H5  1  0.50000000  0.00000000  0.25000000  1.0
  H  H6  1  0.00000000  0.75000000  0.50000000  1.0
  H  H7  1  0.25000000  0.50000000  0.00000000  1.0

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