Y3Tm

Traditional Materials TRA

MP-ID: mp-981249 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y3Tm

MP-ID

mp-981249

Elements

Sites

Density

5.4938

g/cm³

Volume

263.36

Å³

Cell a

7.2274

Cell b

7.2273

Cell c

5.8223

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
14.15	6.2594	3.9	(1,-1,0,0)
14.15	6.2585	3.9	(1,0,-1,0)
14.15	6.2584	3.8	(0,1,-1,0)
20.84	4.2631	8.3	(1,-1,0,1)
20.84	4.2629	8.3	(1,0,-1,1)
20.84	4.2628	8.4	(0,1,-1,1)
24.64	3.6137	4.0	(2,-1,-1,0)
24.64	3.6136	4.0	(1,-2,1,0)
24.64	3.6132	3.9	(1,1,-2,0)
28.52	3.1297	23.4	(2,-2,0,0)
28.52	3.1293	23.5	(2,0,-2,0)
28.52	3.1292	23.6	(0,2,-2,0)
30.71	2.9112	77.4	(0,0,0,2)
32.48	2.7567	100.0	(2,-2,0,1)
32.48	2.7564	99.8	(2,0,-2,1)
32.48	2.7563	99.7	(0,2,-2,1)
33.96	2.6396	1.0	(1,-1,0,2)
33.96	2.6396	1.0	(1,0,-1,2)
33.96	2.6396	1.0	(0,1,-1,2)
39.76	2.2670	2.4	(2,-1,-1,2)
39.76	2.2670	2.4	(1,-2,1,2)
39.76	2.2669	2.4	(1,1,-2,2)
41.19	2.1918	1.8	(3,-2,-1,1)
41.19	2.1917	1.8	(2,-3,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.00117

eV/atom

Energy/atom

-24.01663

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0166

eV/atom

Volume/atom

32.92

Å³

c/a Ratio

0.8056

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2073

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 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

0.641

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (2)

aaaduolv aaaeljhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981249

Reference Citation

The crystal structure and related material properties of Y3Tm were obtained from the Materials Project database (MP-ID: mp-981249, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y3Tm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22741036
_cell_length_b   7.22726216
_cell_length_c   5.82231740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00921168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Tm
_chemical_formula_sum   'Y6 Tm2'
_cell_volume   263.35569317
_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
  Y  Y0  1  0.16793254  0.33567664  0.25000000  1.0
  Y  Y1  1  0.66424794  0.83217131  0.25000000  1.0
  Y  Y2  1  0.16804600  0.83221397  0.25000000  1.0
  Y  Y3  1  0.83200905  0.66427227  0.75000000  1.0
  Y  Y4  1  0.33580653  0.16787055  0.75000000  1.0
  Y  Y5  1  0.83192916  0.16779273  0.75000000  1.0
  Tm  Tm6  1  0.33344941  0.66689689  0.75000000  1.0
  Tm  Tm7  1  0.66658036  0.33310664  0.25000000  1.0

Get direct link