TmAl3

Traditional Materials TRA

MP-ID: mp-979040 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TmAl3

MP-ID

mp-979040

Elements

Sites

Density

5.5273

g/cm³

Volume

150.14

Å³

Cell a

6.1453

Cell b

6.1453

Cell c

4.5908

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
16.66	5.3220	18.9	(1,-1,0,0)
16.66	5.3220	9.4	(1,0,-1,0)
25.63	3.4762	100.0	(1,0,-1,1)
29.06	3.0726	30.9	(1,1,-2,0)
29.06	3.0726	15.4	(2,-1,-1,0)
33.68	2.6610	15.3	(2,-2,0,0)
33.68	2.6610	7.6	(2,0,-2,0)
39.13	2.3022	61.0	(2,-2,0,1)
39.13	2.3022	30.5	(2,0,-2,1)
39.25	2.2954	20.8	(0,0,0,2)
42.91	2.1077	5.7	(1,0,-1,2)
45.07	2.0115	3.8	(2,-3,1,0)
45.07	2.0115	5.7	(3,-2,-1,0)
45.07	2.0115	1.9	(3,-1,-2,0)
49.47	1.8424	8.8	(2,-3,1,1)
49.47	1.8424	8.8	(3,-2,-1,1)
49.47	1.8424	8.8	(3,-1,-2,1)
49.57	1.8389	21.7	(2,-1,-1,2)
51.52	1.7740	6.0	(3,-3,0,0)
51.52	1.7740	3.0	(3,0,-3,0)
52.66	1.7381	8.5	(2,-2,0,2)
52.66	1.7381	4.3	(2,0,-2,2)
60.24	1.5363	5.4	(2,-4,2,0)
60.24	1.5363	10.7	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.45383

eV/atom

Energy/atom

-14.28317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2832

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

0.7470

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

Al · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.806

Family

Al-based Alloy

Matrix Element

Al · 0.750

Related Tasks

Related computation task IDs (5)

aaadodos aaadvwlg aaaekzlk aaaepuqm aaafbcyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979040

Reference Citation

The crystal structure and related material properties of TmAl3 were obtained from the Materials Project database (MP-ID: mp-979040, 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_TmAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14525704
_cell_length_b   6.14525911
_cell_length_c   4.59077319
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAl3
_chemical_formula_sum   'Tm2 Al6'
_cell_volume   150.14009272
_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  0.33333300  0.66666600  0.74999900  1.0
  Tm  Tm1  1  0.66666700  0.33333400  0.25000100  1.0
  Al  Al2  1  0.85144996  0.70289993  0.74999900  1.0
  Al  Al3  1  0.29710207  0.14855104  0.74999900  1.0
  Al  Al4  1  0.85144996  0.14855104  0.74999900  1.0
  Al  Al5  1  0.14855004  0.29709907  0.25000100  1.0
  Al  Al6  1  0.70289993  0.85144896  0.25000100  1.0
  Al  Al7  1  0.14855004  0.85144896  0.25000100  1.0

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