TbH3

Traditional Materials TRA

MP-ID: mp-982384 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

TbH3

MP-ID

mp-982384

Elements

Sites

Density

6.9505

g/cm³

Volume

232.15

Å³

Cell a

6.3583

Cell b

6.3583

Cell c

6.6306

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
26.89	3.3153	66.5	(0,0,0,2)
28.07	3.1792	14.9	(1,1,-2,0)
28.07	3.1792	29.8	(2,-1,-1,0)
31.20	2.8667	100.0	(1,1,-2,1)
31.20	2.8667	100.0	(2,-1,-1,1)
39.26	2.2946	5.9	(1,1,-2,-2)
39.26	2.2946	29.4	(2,-1,-1,2)
49.67	1.8355	12.9	(0,3,-3,0)
49.67	1.8355	12.9	(3,0,-3,0)
49.67	1.8355	12.9	(3,-3,0,0)
50.28	1.8147	18.5	(1,1,-2,-3)
50.28	1.8147	37.0	(2,-1,-1,3)
55.43	1.6576	8.9	(0,0,0,4)
57.38	1.6058	8.1	(0,3,-3,-2)
57.38	1.6058	16.2	(3,0,-3,-2)
57.38	1.6058	16.2	(3,0,-3,2)
57.38	1.6058	8.1	(3,-3,0,-2)
58.02	1.5896	1.9	(2,2,-4,0)
58.02	1.5896	1.9	(2,-4,2,0)
58.02	1.5896	1.9	(4,-2,-2,0)
59.83	1.5458	10.6	(2,2,-4,1)
59.83	1.5458	10.6	(2,-4,2,1)
59.83	1.5458	10.6	(4,-2,-2,1)
63.27	1.4698	7.4	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.72223

eV/atom

Energy/atom

-11.12018

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1202

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.0428

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

0.641

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadnjxr aaadtepx aaaekxax aaaetkmr aaafwzoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982384

Reference Citation

The crystal structure and related material properties of TbH3 were obtained from the Materials Project database (MP-ID: mp-982384, 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   6.35832169
_cell_length_b   6.35832282
_cell_length_c   6.63056653
_cell_angle_alpha   90.00000780
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbH3
_chemical_formula_sum   'Tb6 H18'
_cell_volume   232.14878292
_cell_formula_units_Z   6
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  0.00000066  0.66281087  0.24999977  1.0
  Tb  Tb1  1  0.33718913  0.33718879  0.24999977  1.0
  Tb  Tb2  1  0.66281021  0.00000034  0.24999977  1.0
  Tb  Tb3  1  0.66281187  0.66281121  0.75000023  1.0
  Tb  Tb4  1  -0.00000066  0.33718913  0.75000023  1.0
  Tb  Tb5  1  0.33718879  -0.00000034  0.75000023  1.0
  H  H6  1  0.67946008  0.64855544  0.09086079  1.0
  H  H7  1  0.35144456  0.03090464  0.09086079  1.0
  H  H8  1  0.96909536  0.32053992  0.09086079  1.0
  H  H9  1  0.33333300  0.66666700  0.18694879  1.0
  H  H10  1  0.00000000  0.00000100  0.24999871  1.0
  H  H11  1  0.66666600  0.33333300  0.31304888  1.0
  H  H12  1  0.03090547  0.35144573  0.40913936  1.0
  H  H13  1  0.64855427  0.67946074  0.40913936  1.0
  H  H14  1  0.32053926  0.96909453  0.40913936  1.0
  H  H15  1  0.67946074  0.03090647  0.59086064  1.0
  H  H16  1  0.35144573  0.32054026  0.59086064  1.0
  H  H17  1  0.96909453  0.64855427  0.59086064  1.0
  H  H18  1  0.33333400  0.66666700  0.68695112  1.0
  H  H19  1  -0.00000000  -0.00000000  0.75000029  1.0
  H  H20  1  0.66666700  0.33333400  0.81305121  1.0
  H  H21  1  0.03090464  0.67946008  0.90913921  1.0
  H  H22  1  0.64855544  0.96909536  0.90913921  1.0
  H  H23  1  0.32053992  0.35144456  0.90913921  1.0

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