Tb5Rh3

传统材料 TRA

MP-ID: mp-1105551 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb5Rh3

MP-ID

mp-1105551

Elements

Sites

Density

9.8842

g/cm³

Volume

370.72

Å³

Cell a

8.2034

Cell b

8.2034

Cell c

6.3611

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
12.46	7.1044	6.7	(1,-1,0,0)
12.46	7.1043	6.7	(1,0,-1,0)
12.46	7.1043	6.8	(0,1,-1,0)
25.07	3.5522	7.2	(2,-2,0,0)
25.07	3.5522	7.2	(2,0,-2,0)
25.07	3.5521	7.2	(0,2,-2,0)
25.85	3.4472	4.2	(2,-1,-1,1)
25.85	3.4472	4.2	(1,-2,1,1)
25.85	3.4472	4.3	(1,1,-2,1)
28.05	3.1806	57.8	(0,0,0,2)
30.80	2.9029	25.5	(1,-1,0,2)
30.80	2.9029	25.4	(1,0,-1,2)
30.80	2.9029	25.4	(0,1,-1,2)
33.37	2.6852	18.1	(3,-2,-1,0)
33.37	2.6852	18.1	(2,-3,1,0)
33.37	2.6852	18.1	(3,-1,-2,0)
33.37	2.6852	18.1	(1,-3,2,0)
33.37	2.6852	18.1	(2,1,-3,0)
33.37	2.6852	18.1	(1,2,-3,0)
35.72	2.5135	99.9	(2,-1,-1,2)
35.72	2.5135	100.0	(1,-2,1,2)
35.72	2.5134	100.0	(1,1,-2,2)
36.32	2.4738	53.1	(3,-2,-1,1)
36.32	2.4738	53.0	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.69321

eV/atom

Energy/atom

-6.35349

eV/atom

Energy above Hull

0.0144

eV/atom

Uncorrected Energy

-29.3177

eV/atom

Volume/atom

23.17

Å³

c/a Ratio

0.7754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0008

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Binary Alloy

Matrix Element

Tb · 0.625

Related Tasks

Related computation task IDs (5)

aaadnnug aaadqzom aaaelavh aaaetodl aaafsfsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105551

Reference Citation

The crystal structure and related material properties of Tb5Rh3 were obtained from the Materials Project database (MP-ID: mp-1105551, 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_Tb5Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20340102
_cell_length_b   8.20336907
_cell_length_c   6.36113853
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00070499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Rh3
_chemical_formula_sum   'Tb10 Rh6'
_cell_volume   370.72219962
_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
  Tb  Tb0  1  0.66667295  0.33336533  0.00000251  1.0
  Tb  Tb1  1  0.33332831  0.66664047  0.00000254  1.0
  Tb  Tb2  1  0.33332831  0.66664047  0.49999746  1.0
  Tb  Tb3  1  0.66667295  0.33336533  0.49999749  1.0
  Tb  Tb4  1  0.75096585  0.75092515  0.75000000  1.0
  Tb  Tb5  1  0.24900144  0.00001303  0.75000000  1.0
  Tb  Tb6  1  0.00005384  0.24906135  0.75000000  1.0
  Tb  Tb7  1  0.24904012  0.24907155  0.25000000  1.0
  Tb  Tb8  1  0.75099120  -0.00002583  0.25000000  1.0
  Tb  Tb9  1  -0.00005736  0.75093740  0.25000000  1.0
  Rh  Rh10  1  0.39799948  0.39798975  0.75000000  1.0
  Rh  Rh11  1  0.60200233  0.00000534  0.75000000  1.0
  Rh  Rh12  1  0.00001515  0.60201381  0.75000000  1.0
  Rh  Rh13  1  0.60200485  0.60201371  0.25000000  1.0
  Rh  Rh14  1  0.39799450  0.99999271  0.25000000  1.0
  Rh  Rh15  1  0.99998408  0.39799242  0.25000000  1.0

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