Tm3Al2

传统材料 TRA

MP-ID: mp-982635 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Tm3Al2

MP-ID

mp-982635

Elements

Sites

Density

7.6161

g/cm³

Volume

489.05

Å³

Cell a

8.0745

Cell b

8.0745

Cell c

7.5012

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.52	5.7095	9.5	(1,1,0)
16.13	5.4956	4.6	(1,0,1)
19.54	4.5432	2.9	(1,1,1)
23.72	3.7506	6.3	(0,0,2)
24.65	3.6110	50.8	(2,1,0)
28.47	3.1347	49.4	(1,1,2)
31.33	2.8548	37.5	(2,2,0)
32.59	2.7478	100.0	(2,0,2)
33.59	2.6681	8.8	(2,2,1)
34.48	2.6013	80.7	(2,1,2)
35.15	2.5534	65.0	(3,1,0)
37.20	2.4172	22.3	(3,1,1)
37.66	2.3885	3.2	(1,0,3)
39.34	2.2904	1.7	(1,1,3)
40.27	2.2395	1.4	(3,2,0)
42.11	2.1459	2.2	(3,2,1)
42.85	2.1107	2.1	(3,1,2)
46.36	1.9583	16.5	(4,1,0)
47.79	1.9032	1.6	(3,3,0)
48.01	1.8948	3.4	(4,1,1)
48.55	1.8753	16.7	(0,0,4)
50.55	1.8055	5.6	(4,2,0)
51.13	1.7865	5.5	(3,1,3)
51.28	1.7817	1.7	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.38180

eV/atom

Energy/atom

-24.14727

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1473

eV/atom

Volume/atom

24.45

Å³

c/a Ratio

0.9290

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 · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Binary Alloy

Matrix Element

Tm · 0.600

Related Tasks

Related computation task IDs (5)

aaadnmgy aaadsbcp aaaemnkq aaaetrkc aaafxbtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982635

Reference Citation

The crystal structure and related material properties of Tm3Al2 were obtained from the Materials Project database (MP-ID: mp-982635, 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_Tm3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07445461
_cell_length_b   8.07445461
_cell_length_c   7.50119937
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Al2
_chemical_formula_sum   'Tm12 Al8'
_cell_volume   489.05432447
_cell_formula_units_Z   4
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  0.00000100  0.49999900  0.25000000  1.0
  Tm  Tm1  1  0.49999900  -0.00000000  0.25000000  1.0
  Tm  Tm2  1  0.49999900  -0.00000000  0.75000000  1.0
  Tm  Tm3  1  0.00000100  0.49999900  0.75000000  1.0
  Tm  Tm4  1  0.34820208  0.34813705  -0.00000000  1.0
  Tm  Tm5  1  0.65179792  0.65186295  -0.00000000  1.0
  Tm  Tm6  1  0.84813805  0.15179992  0.50000100  1.0
  Tm  Tm7  1  0.15186495  0.84820208  0.50000100  1.0
  Tm  Tm8  1  0.20183191  0.79820197  -0.00000000  1.0
  Tm  Tm9  1  0.79817009  0.20179903  -0.00000000  1.0
  Tm  Tm10  1  0.70179703  0.70183091  0.50000100  1.0
  Tm  Tm11  1  0.29820197  0.29816909  0.50000100  1.0
  Al  Al12  1  0.11877706  0.11880764  0.19826976  1.0
  Al  Al13  1  0.88122194  0.88119036  0.19826976  1.0
  Al  Al14  1  0.61880864  0.38122294  0.30173124  1.0
  Al  Al15  1  0.38119236  0.61877806  0.30173124  1.0
  Al  Al16  1  0.88122194  0.88119036  0.80173124  1.0
  Al  Al17  1  0.11877706  0.11880764  0.80173124  1.0
  Al  Al18  1  0.61880864  0.38122294  0.69826976  1.0
  Al  Al19  1  0.38119236  0.61877806  0.69826876  1.0

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