TbRe2

Traditional Materials TRA

MP-ID: mp-1102249 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TbRe2

MP-ID

mp-1102249

Elements

Sites

Density

15.7351

g/cm³

Volume

224.29

Å³

Cell a

5.4166

Cell b

5.4166

Cell c

8.8274

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

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
18.92	4.6909	4.5	(1,-1,0,0)
18.92	4.6909	9.0	(1,0,-1,0)
20.12	4.4137	7.8	(0,0,0,2)
21.45	4.1424	2.7	(1,-1,0,1)
21.45	4.1423	5.4	(1,0,-1,1)
33.08	2.7083	22.5	(2,-1,-1,0)
33.08	2.7083	11.2	(1,1,-2,0)
36.03	2.4927	31.6	(1,-1,0,3)
36.03	2.4927	63.2	(1,0,-1,3)
38.38	2.3455	4.7	(2,-2,0,0)
38.38	2.3454	9.3	(2,0,-2,0)
39.02	2.3084	100.0	(2,-1,-1,2)
39.02	2.3083	50.0	(1,1,-2,2)
39.76	2.2668	46.0	(2,-2,0,1)
39.77	2.2668	92.0	(2,0,-2,1)
40.89	2.2068	34.3	(0,0,0,4)
43.70	2.0712	12.7	(2,-2,0,2)
43.70	2.0712	25.3	(2,0,-2,2)
45.42	1.9969	6.3	(1,-1,0,4)
45.42	1.9969	12.6	(1,0,-1,4)
49.71	1.8341	3.7	(2,-2,0,3)
49.71	1.8341	7.4	(2,0,-2,3)
51.55	1.7730	1.5	(3,-2,-1,0)
51.55	1.7730	1.5	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.25072

eV/atom

Energy/atom

-45.59994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.5999

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

1.6297

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

Re · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Re · 0.667

Related Tasks

Related computation task IDs (5)

aaadmyzl aaadssti aaaemrwk aaaeubts aaafsdue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102249

Reference Citation

The crystal structure and related material properties of TbRe2 were obtained from the Materials Project database (MP-ID: mp-1102249, 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_TbRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41660335
_cell_length_b   5.41660335
_cell_length_c   8.82736737
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00107791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbRe2
_chemical_formula_sum   'Tb4 Re8'
_cell_volume   224.29065728
_cell_formula_units_Z   4
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  0.66666759  0.33333241  0.56234085  1.0
  Tb  Tb1  1  0.33333241  0.66666759  0.43765915  1.0
  Tb  Tb2  1  0.33333241  0.66666759  0.06234085  1.0
  Tb  Tb3  1  0.66666759  0.33333241  0.93765915  1.0
  Re  Re4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Re  Re5  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Re  Re6  1  0.17075858  0.34152329  0.75000000  1.0
  Re  Re7  1  0.17074586  0.82925414  0.75000000  1.0
  Re  Re8  1  0.65847671  0.82924142  0.75000000  1.0
  Re  Re9  1  0.82924142  0.65847671  0.25000000  1.0
  Re  Re10  1  0.82925414  0.17074586  0.25000000  1.0
  Re  Re11  1  0.34152329  0.17075858  0.25000000  1.0

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