TbH3

传统材料 TRA

MP-ID: mp-999123 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TbH3

MP-ID

mp-999123

Elements

Sites

Density

7.7631

g/cm³

Volume

34.64

Å³

Cell a

3.6591

Cell b

3.6591

Cell c

3.6591

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
29.91	2.9876	100.0	(1,1,1)
34.67	2.5873	50.9	(1,1,0)
49.84	1.8295	38.7	(2,1,1)
59.22	1.5602	44.1	(2,2,1)
62.14	1.4938	12.7	(2,2,2)
73.16	1.2937	6.1	(2,2,0)
80.99	1.1872	18.1	(3,2,2)
83.56	1.1571	16.9	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.64436

eV/atom

Energy/atom

-11.04230

eV/atom

Energy above Hull

0.0779

eV/atom

Uncorrected Energy

-11.0423

eV/atom

Volume/atom

8.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

97.788

GPa

G_VRH

18.099

GPa

Young's Modulus E

51.142

GPa

Poisson Ratio ν

0.413

Pugh Ratio K/G

5.403

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-22.044

Lame λ

85.722

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

0.589

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaacinvp aaadrexu aaaekope aaaeuhzb aaafbwck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999123

Reference Citation

The crystal structure and related material properties of TbH3 were obtained from the Materials Project database (MP-ID: mp-999123, 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_TbH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65905235
_cell_length_b   3.65905235
_cell_length_c   3.65905235
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbH3
_chemical_formula_sum   'Tb1 H3'
_cell_volume   34.64103596
_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
  Tb  Tb0  1  0.00000000  -0.00000000  -0.00000000  1.0
  H  H1  1  0.50000000  0.50000000  0.50000000  1.0
  H  H2  1  0.25000000  0.25000000  0.25000000  1.0
  H  H3  1  0.75000000  0.75000000  0.75000000  1.0

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