Tm5Pt3

传统材料 TRA

MP-ID: mp-1105869 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm5Pt3

MP-ID

mp-1105869

Elements

Sites

Density

13.1476

g/cm³

Volume

361.20

Å³

Cell a

8.3078

Cell b

8.3078

Cell c

6.0429

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
12.30	7.1948	8.8	(1,0,-1,0)
12.30	7.1948	4.4	(1,-1,0,0)
21.39	4.1539	1.5	(2,-1,-1,0)
26.03	3.4231	3.4	(2,-1,-1,1)
29.57	3.0214	28.7	(0,0,0,2)
32.13	2.7858	13.4	(1,0,-1,2)
32.94	2.7194	31.8	(3,-1,-2,0)
36.22	2.4798	41.5	(2,1,-3,1)
36.22	2.4798	83.0	(3,-1,-2,1)
36.78	2.4434	100.0	(2,-1,-1,2)
37.50	2.3983	39.0	(3,0,-3,0)
37.50	2.3983	19.5	(3,-3,0,0)
38.93	2.3136	12.2	(2,0,-2,2)
45.45	1.9955	6.0	(4,-1,-3,0)
46.22	1.9642	8.4	(4,-2,-2,1)
48.01	1.8948	7.8	(3,1,-4,1)
48.01	1.8948	15.5	(4,-1,-3,1)
48.46	1.8784	2.3	(3,0,-3,2)
50.76	1.7987	1.2	(4,0,-4,0)
53.54	1.7116	20.3	(4,-2,-2,2)
56.89	1.6186	34.3	(3,-1,-2,3)
57.92	1.5923	11.9	(5,-2,-3,1)
58.82	1.5700	6.7	(5,-1,-4,0)
59.84	1.5456	11.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.15602

eV/atom

Energy/atom

-42.41457

eV/atom

Energy above Hull

0.0326

eV/atom

Uncorrected Energy

-42.4146

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

0.7274

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Binary Alloy

Matrix Element

Tm · 0.625

Related Tasks

Related computation task IDs (5)

aaadmdfh aaadtgoy aaaemsmp aaaetazj aaafrwsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105869

Reference Citation

The crystal structure and related material properties of Tm5Pt3 were obtained from the Materials Project database (MP-ID: mp-1105869, 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_Tm5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30779403
_cell_length_b   8.30779403
_cell_length_c   6.04287177
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Pt3
_chemical_formula_sum   'Tm10 Pt6'
_cell_volume   361.19810908
_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
  Tm  Tm0  1  0.66666700  0.33333300  -0.00000000  1.0
  Tm  Tm1  1  0.33333300  0.66666700  -0.00000000  1.0
  Tm  Tm2  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm3  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm4  1  0.75220615  0.75220615  0.75000000  1.0
  Tm  Tm5  1  0.24779385  -0.00000000  0.75000000  1.0
  Tm  Tm6  1  -0.00000000  0.24779385  0.75000000  1.0
  Tm  Tm7  1  0.24779385  0.24779385  0.25000000  1.0
  Tm  Tm8  1  0.75220615  0.00000000  0.25000000  1.0
  Tm  Tm9  1  0.00000000  0.75220615  0.25000000  1.0
  Pt  Pt10  1  0.39440197  0.39440197  0.75000000  1.0
  Pt  Pt11  1  0.60559803  -0.00000000  0.75000000  1.0
  Pt  Pt12  1  -0.00000000  0.60559803  0.75000000  1.0
  Pt  Pt13  1  0.60559803  0.60559803  0.25000000  1.0
  Pt  Pt14  1  0.39440197  0.00000000  0.25000000  1.0
  Pt  Pt15  1  0.00000000  0.39440197  0.25000000  1.0

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