Tb5Pt3

传统材料 TRA

MP-ID: mp-1105543 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb5Pt3

MP-ID

mp-1105543

Elements

Sites

Density

11.9984

g/cm³

Volume

381.94

Å³

Cell a

8.4443

Cell b

8.4443

Cell c

6.1850

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
12.10	7.3130	11.2	(1,0,-1,0)
21.04	4.2221	2.6	(2,-1,-1,0)
25.54	3.4871	4.7	(2,-1,-1,1)
28.87	3.0925	24.7	(0,0,0,2)
31.41	2.8483	9.9	(1,0,-1,2)
32.39	2.7640	24.2	(3,-1,-2,0)
35.58	2.5235	100.0	(3,-1,-2,1)
36.00	2.4949	81.6	(2,-1,-1,2)
36.87	2.4377	48.5	(3,0,-3,0)
38.11	2.3612	10.3	(2,0,-2,2)
44.68	2.0283	5.1	(4,-1,-3,0)
45.40	1.9979	7.5	(4,-2,-2,1)
47.16	1.9273	19.9	(4,-1,-3,1)
47.49	1.9144	2.5	(3,0,-3,2)
52.48	1.7436	16.5	(4,-2,-2,2)
55.61	1.6526	28.0	(3,-1,-2,3)
56.86	1.6192	6.4	(5,-2,-3,1)
56.86	1.6192	3.2	(3,2,-5,1)
57.77	1.5958	4.8	(5,-1,-4,0)
58.66	1.5738	8.6	(4,0,-4,2)
59.81	1.5463	11.1	(0,0,0,4)
63.02	1.4750	2.9	(4,-2,-2,3)
63.04	1.4747	6.2	(5,-2,-3,2)
63.62	1.4626	5.2	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-1.09147

eV/atom

Energy/atom

-39.91589

eV/atom

Energy above Hull

0.0384

eV/atom

Uncorrected Energy

-39.9159

eV/atom

Volume/atom

23.87

Å³

c/a Ratio

0.7325

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

0.654

Family

Binary Alloy

Matrix Element

Tb · 0.625

Related Tasks

Related computation task IDs (5)

aaadnmvf aaadrbqr aaaekvcp aaaetora aaafcfwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105543

Reference Citation

The crystal structure and related material properties of Tb5Pt3 were obtained from the Materials Project database (MP-ID: mp-1105543, 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_Tb5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44427619
_cell_length_b   8.44427619
_cell_length_c   6.18502811
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Pt3
_chemical_formula_sum   'Tb10 Pt6'
_cell_volume   381.94176592
_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  0.66666700  0.33333300  -0.00000000  1.0
  Tb  Tb1  1  0.33333300  0.66666700  -0.00000000  1.0
  Tb  Tb2  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb3  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb4  1  0.75188127  0.75188127  0.75000000  1.0
  Tb  Tb5  1  0.24811873  0.00000000  0.75000000  1.0
  Tb  Tb6  1  0.00000000  0.24811873  0.75000000  1.0
  Tb  Tb7  1  0.24811873  0.24811873  0.25000000  1.0
  Tb  Tb8  1  0.75188127  -0.00000000  0.25000000  1.0
  Tb  Tb9  1  -0.00000000  0.75188127  0.25000000  1.0
  Pt  Pt10  1  0.39310252  0.39310252  0.75000000  1.0
  Pt  Pt11  1  0.60689748  -0.00000000  0.75000000  1.0
  Pt  Pt12  1  -0.00000000  0.60689748  0.75000000  1.0
  Pt  Pt13  1  0.60689748  0.60689748  0.25000000  1.0
  Pt  Pt14  1  0.39310252  0.00000000  0.25000000  1.0
  Pt  Pt15  1  0.00000000  0.39310252  0.25000000  1.0

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