ErH3

Traditional Materials TRA

MP-ID: mp-1018063 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ErH3

MP-ID

mp-1018063

Elements

Sites

Density

8.5642

g/cm³

Volume

33.02

Å³

Cell a

3.6009

Cell b

3.6009

Cell c

3.6009

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-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 8)

2θ	d (Å)	I	hkl
30.40	2.9402	100.0	(1,1,1)
35.25	2.5463	50.9	(1,1,0)
50.70	1.8005	38.5	(2,1,1)
60.28	1.5355	43.9	(2,2,1)
63.26	1.4701	12.7	(2,2,2)
74.53	1.2731	6.0	(2,2,0)
82.58	1.1683	18.2	(3,1,1)
85.22	1.1387	17.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.64346

eV/atom

Energy/atom

-11.71615

eV/atom

Energy above Hull

0.0773

eV/atom

Uncorrected Energy

-4.2100

eV/atom

Volume/atom

8.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

102.113

GPa

G_VRH

10.755

GPa

Young's Modulus E

31.171

GPa

Poisson Ratio ν

0.449

Pugh Ratio K/G

9.494

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-13.775

Lame λ

94.943

GPa

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

0.590

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaacirqz aaadwjmc aaadxzzu aaaetqvr aaafcnhk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018063

Reference Citation

The crystal structure and related material properties of ErH3 were obtained from the Materials Project database (MP-ID: mp-1018063, 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_ErH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60094128
_cell_length_b   3.60094128
_cell_length_c   3.60094128
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErH3
_chemical_formula_sum   'Er1 H3'
_cell_volume   33.01665880
_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
  Er  Er0  1  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.75000000  0.75000000  0.75000000  1.0
  H  H2  1  0.25000000  0.25000000  0.25000000  1.0
  H  H3  1  0.50000000  0.50000000  0.50000000  1.0

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