YH3

Traditional Materials TRA

MP-ID: mp-1084805 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YH3

MP-ID

mp-1084805

Elements

Sites

Density

3.9718

g/cm³

Volume

76.87

Å³

Cell a

3.6639

Cell b

3.6639

Cell c

6.6120

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
26.97	3.3060	34.5	(0,0,0,2)
28.12	3.1730	7.7	(1,-1,0,0)
28.12	3.1730	15.3	(1,0,-1,0)
31.27	2.8607	100.0	(1,0,-1,1)
39.36	2.2892	16.8	(1,0,-1,2)
49.77	1.8319	12.9	(2,-1,-1,0)
49.77	1.8319	6.5	(1,1,-2,0)
50.41	1.8102	27.4	(1,0,-1,3)
55.60	1.6530	4.3	(0,0,0,4)
57.52	1.6024	23.4	(2,-1,-1,2)
58.15	1.5865	2.8	(2,0,-2,0)
59.96	1.5427	5.0	(2,-2,0,1)
59.96	1.5427	10.0	(2,0,-2,1)
63.45	1.4660	4.1	(1,0,-1,4)
65.23	1.4303	1.3	(2,-2,0,2)
65.23	1.4303	2.5	(2,0,-2,2)
73.56	1.2876	2.8	(2,-2,0,3)
73.56	1.2876	5.6	(2,0,-2,3)
77.83	1.2273	9.3	(2,-1,-1,4)
78.33	1.2206	6.8	(1,0,-1,5)
80.00	1.1993	1.4	(3,-1,-2,0)
81.58	1.1800	8.1	(3,-1,-2,1)
81.58	1.1800	4.1	(2,1,-3,1)
84.68	1.1446	1.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.70686

eV/atom

Energy/atom

-8.37660

eV/atom

Energy above Hull

0.0086

eV/atom

Uncorrected Energy

-8.3766

eV/atom

Volume/atom

9.61

Å³

c/a Ratio

1.8046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.716

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadopjr aaadwfyy aaaelceq aaaepqxv aaafbnac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084805

Reference Citation

The crystal structure and related material properties of YH3 were obtained from the Materials Project database (MP-ID: mp-1084805, 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_YH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66388371
_cell_length_b   3.66388371
_cell_length_c   6.61199897
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YH3
_chemical_formula_sum   'Y2 H6'
_cell_volume   76.86820440
_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
  Y  Y0  1  0.33333300  0.66666700  0.25000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.75000000  1.0
  H  H2  1  0.33333300  0.66666700  0.90731749  1.0
  H  H3  1  0.66666700  0.33333300  0.09268251  1.0
  H  H4  1  0.33333300  0.66666700  0.59268251  1.0
  H  H5  1  0.66666700  0.33333300  0.40731749  1.0
  H  H6  1  -0.00000000  -0.00000000  0.25000000  1.0
  H  H7  1  -0.00000000  -0.00000000  0.75000000  1.0

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