PrTm3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975651 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrTm3

MP-ID

mp-975651

Elements

Sites

Density

8.3063

g/cm³

Volume

258.97

Å³

Cell a

7.2118

Cell b

7.2167

Cell c

5.7469

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

P6_3/mmc

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
28.57	3.1243	23.2	(0,2,-2,0)
28.57	3.1242	23.3	(2,-2,0,0)
28.59	3.1221	23.8	(2,0,-2,0)
31.13	2.8735	75.4	(0,0,0,2)
32.62	2.7449	100.0	(0,2,-2,1)
32.62	2.7448	100.0	(2,-2,0,1)
32.64	2.7434	99.0	(2,0,-2,1)
42.75	2.1150	15.7	(0,2,-2,2)
42.76	2.1149	15.7	(2,-2,0,2)
42.77	2.1143	16.1	(2,0,-2,2)
50.59	1.8042	19.4	(2,-4,2,0)
50.63	1.8030	19.4	(2,2,-4,0)
50.63	1.8029	19.4	(4,-2,-2,0)
56.34	1.6331	21.3	(0,2,-2,3)
56.34	1.6331	21.3	(2,-2,0,3)
56.35	1.6328	21.1	(2,0,-2,3)
59.14	1.5621	3.1	(0,4,-4,0)
59.14	1.5621	3.1	(4,-4,0,0)
59.19	1.5611	2.9	(4,0,-4,0)
60.60	1.5280	22.6	(2,-4,2,2)
60.63	1.5272	22.6	(2,2,-4,2)
60.64	1.5272	22.6	(4,-2,-2,2)
61.52	1.5074	16.1	(0,4,-4,1)
61.52	1.5074	16.1	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.01101

eV/atom

Energy/atom

-33.68076

eV/atom

Energy above Hull

0.0110

eV/atom

Uncorrected Energy

-33.6808

eV/atom

Volume/atom

32.37

Å³

c/a Ratio

0.7969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7500

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018340

μB/Å³

Elastic Properties

K_VRH

40.703

GPa

G_VRH

24.774

GPa

Young's Modulus E

61.786

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.643

Vickers Hardness Est.

4.315

GPa

Ductility

Ductile

Anisotropy

0.026

Lame λ

24.187

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 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

0.634

Family

Binary Alloy

Matrix Element

Tm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0260

Homogeneous Poisson ν

0.2470

Homogeneity

0.2470

Related Tasks

Related computation task IDs (5)

aaadmhev aaadvcbb aaaelcfl aaaeplmv aaafazvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975651

Reference Citation

The crystal structure and related material properties of PrTm3 were obtained from the Materials Project database (MP-ID: mp-975651, 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_PrTm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21174787
_cell_length_b   7.21668192
_cell_length_c   5.74691264
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02108509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTm3
_chemical_formula_sum   'Pr2 Tm6'
_cell_volume   258.97092835
_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
  Pr  Pr0  1  0.66737691  0.33371624  0.25000000  1.0
  Pr  Pr1  1  0.33262209  0.66628076  0.75000000  1.0
  Tm  Tm2  1  0.16415914  0.83647151  0.25000000  1.0
  Tm  Tm3  1  0.83585784  0.67230154  0.75000000  1.0
  Tm  Tm4  1  0.32736245  0.16369359  0.75000000  1.0
  Tm  Tm5  1  0.67263755  0.83630641  0.25000000  1.0
  Tm  Tm6  1  0.16414416  0.32769846  0.25000000  1.0
  Tm  Tm7  1  0.83583986  0.16352849  0.75000000  1.0

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