FeH3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018061 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

FeH3

MP-ID

mp-1018061

Elements

Sites

Density

5.4883

g/cm³

Volume

17.81

Å³

Cell a

2.6116

Cell b

2.6116

Cell c

2.6116

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

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 5)

2θ	d (Å)	I	hkl
34.34	2.6116	100.0	(1,0,0)
49.35	1.8467	67.9	(1,1,0)
61.50	1.5078	24.5	(1,1,1)
72.37	1.3058	10.6	(2,0,0)
82.61	1.1679	26.8	(2,1,0)

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Energy Properties

Formation Energy/atom

0.14900

eV/atom

Energy/atom

-4.51488

eV/atom

Energy above Hull

0.1826

eV/atom

Uncorrected Energy

-4.3806

eV/atom

Volume/atom

4.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6535

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036690

μB/Å³

Elastic Properties

K_VRH

207.518

GPa

G_VRH

138.143

GPa

Young's Modulus E

339.168

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.502

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.213

Lame λ

115.423

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.520

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaaciocw aaadutbo aaadytcu aaaeskht aaafygyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018061

Reference Citation

The crystal structure and related material properties of FeH3 were obtained from the Materials Project database (MP-ID: mp-1018061, 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   2.61155800
_cell_length_b   2.61155800
_cell_length_c   2.61155800
_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   'Fe1 H3'
_cell_volume   17.81143977
_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  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.50000000  0.50000000  0.00000000  1.0
  H  H2  1  0.50000000  0.00000000  0.50000000  1.0
  H  H3  1  0.00000000  0.50000000  0.50000000  1.0

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