Basic Information
Formula
YbNiH3
MP-ID
mp-1018647
Elements
3
Sites
5
Density
9.5270
g/cm³
Volume
40.92
ų
Cell a
3.4459
Å
Cell b
3.4459
Å
Cell c
3.4459
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.86 | 3.4459 | 24.0 | (1,0,0) |
| 36.89 | 2.4366 | 100.0 | (1,1,0) |
| 45.60 | 1.9895 | 8.1 | (1,1,1) |
| 53.16 | 1.7230 | 17.9 | (2,0,0) |
| 60.03 | 1.5411 | 10.4 | (2,1,0) |
| 66.46 | 1.4068 | 35.1 | (2,1,1) |
| 78.51 | 1.2183 | 11.1 | (2,2,0) |
| 84.31 | 1.1486 | 5.4 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.48140
eV/atom
Energy/atom
-12.25669
eV/atom
Energy above Hull
0.0131
eV/atom
Uncorrected Energy
-12.2567
eV/atom
Volume/atom
8.18
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
99.841
GPa
GVRH
61.016
GPa
Young's Modulus E
152.070
GPa
Poisson Ratio ν
0.246
Pugh Ratio K/G
1.636
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.059
Lame λ
59.164
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.525
Family
H-rich Multi-Component
Matrix Element
H · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018647
Reference Citation
The crystal structure and related material properties of YbNiH3 were obtained from the Materials Project database (MP-ID: mp-1018647, 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_YbNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44590671
_cell_length_b 3.44590671
_cell_length_c 3.44590671
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiH3
_chemical_formula_sum 'Yb1 Ni1 H3'
_cell_volume 40.91763728
_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
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.00000000 0.50000000 0.00000000 1.0
H H4 1 0.50000000 0.00000000 0.00000000 1.0
