Tm5Sb3

Traditional Materials TRA

MP-ID: mp-972463 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm5Sb3

MP-ID

mp-972463

Elements

Sites

Density

9.6078

g/cm³

Volume

418.24

Å³

Cell a

8.8212

Cell b

8.8212

Cell c

6.2064

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
11.58	7.6394	5.5	(1,-1,0,0)
11.58	7.6394	5.5	(1,0,-1,0)
11.58	7.6394	5.5	(0,1,-1,0)
23.29	3.8197	9.9	(2,-2,0,0)
23.29	3.8197	9.9	(2,0,-2,0)
23.29	3.8197	9.9	(0,2,-2,0)
28.77	3.1032	55.6	(0,0,0,2)
30.97	2.8874	20.2	(3,-2,-1,0)
30.97	2.8874	20.2	(3,-1,-2,0)
30.97	2.8874	20.2	(2,-3,1,0)
30.97	2.8874	20.2	(2,1,-3,0)
30.97	2.8874	20.2	(1,-3,2,0)
30.97	2.8874	20.2	(1,2,-3,0)
31.11	2.8751	24.9	(1,-1,0,-2)
31.11	2.8751	12.4	(1,0,-1,2)
31.11	2.8751	12.4	(1,0,-1,-2)
31.11	2.8750	12.4	(1,-1,0,2)
31.11	2.8750	12.4	(0,1,-1,-2)
34.25	2.6180	29.6	(2,-3,1,-1)
34.25	2.6180	59.1	(3,-2,-1,-1)
34.25	2.6180	29.6	(1,2,-3,1)
34.25	2.6180	29.6	(3,-1,-2,-1)
34.25	2.6180	29.6	(2,1,-3,1)
34.25	2.6180	29.6	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.99133

eV/atom

Energy/atom

-32.58186

eV/atom

Energy above Hull

0.0102

eV/atom

Uncorrected Energy

-32.5819

eV/atom

Volume/atom

26.14

Å³

c/a Ratio

0.7036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2745

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.673

Family

Binary Alloy

Matrix Element

Tm · 0.625

Related Tasks

Related computation task IDs (5)

aaadotdp aaadresp aaaeijcf aaaetogx aaafihto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972463

Reference Citation

The crystal structure and related material properties of Tm5Sb3 were obtained from the Materials Project database (MP-ID: mp-972463, 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_Tm5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82120290
_cell_length_b   8.82118243
_cell_length_c   6.20640502
_cell_angle_alpha   89.99905935
_cell_angle_beta   90.00040667
_cell_angle_gamma   120.00012847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Sb3
_chemical_formula_sum   'Tm10 Sb6'
_cell_volume   418.23926073
_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  0.33333612  0.66666630  -0.00000141  1.0
  Tm  Tm1  1  0.66667026  0.33333458  0.49999991  1.0
  Tm  Tm2  1  0.66666391  0.33333139  0.99999629  1.0
  Tm  Tm3  1  0.33332980  0.66666315  0.49999644  1.0
  Tm  Tm4  1  0.24688608  0.00000582  0.24999636  1.0
  Tm  Tm5  1  0.75312004  0.00000654  0.74999829  1.0
  Tm  Tm6  1  -0.00000404  0.24688086  0.24999751  1.0
  Tm  Tm7  1  0.75311882  0.75311431  0.24999662  1.0
  Tm  Tm8  1  0.24688621  0.24688068  0.74999806  1.0
  Tm  Tm9  1  -0.00000778  0.75311246  0.74999687  1.0
  Sb  Sb10  1  0.61177281  0.99999319  0.25001106  1.0
  Sb  Sb11  1  0.38821414  -0.00001395  0.74999297  1.0
  Sb  Sb12  1  0.00000919  0.61178580  0.24999238  1.0
  Sb  Sb13  1  0.38822224  0.38822341  0.25001093  1.0
  Sb  Sb14  1  0.61177454  0.61178290  0.74999309  1.0
  Sb  Sb15  1  0.00000467  0.38822255  0.75001164  1.0

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