PmCu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-863677 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PmCu3

MP-ID

mp-863677

Elements

Sites

Density

7.9731

g/cm³

Volume

139.80

Å³

Cell a

6.1563

Cell b

6.1563

Cell c

4.2592

α Angle

90.00

β Angle

90.00

γ Angle

119.99

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
26.79	3.3278	64.4	(1,0,-1,1)
26.79	3.3277	32.2	(1,-1,0,1)
29.01	3.0784	16.5	(1,1,-2,0)
29.01	3.0782	33.0	(2,-1,-1,0)
33.62	2.6659	25.0	(0,2,-2,0)
33.62	2.6659	25.0	(2,0,-2,0)
33.62	2.6657	24.9	(2,-2,0,0)
39.89	2.2598	100.0	(0,2,-2,1)
39.89	2.2598	100.0	(2,0,-2,1)
39.90	2.2596	100.0	(2,-2,0,1)
42.45	2.1296	67.5	(0,0,0,2)
44.98	2.0153	7.7	(1,2,-3,0)
44.98	2.0153	7.7	(2,1,-3,0)
44.98	2.0152	7.7	(1,-3,2,0)
44.98	2.0152	7.7	(3,-1,-2,0)
44.99	2.0151	7.7	(2,-3,1,0)
44.99	2.0151	7.7	(3,-2,-1,0)
50.07	1.8217	1.4	(2,1,-3,1)
51.41	1.7773	1.1	(0,3,-3,0)
51.41	1.7773	1.1	(3,0,-3,0)
51.42	1.7771	1.1	(3,-3,0,0)
52.23	1.7514	6.6	(1,1,-2,2)
52.23	1.7513	13.2	(2,-1,-1,2)
55.20	1.6639	11.6	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.11740

eV/atom

Energy/atom

-15.63765

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6376

eV/atom

Volume/atom

17.48

Å³

c/a Ratio

0.6918

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

K_VRH

78.335

GPa

G_VRH

25.855

GPa

Young's Modulus E

69.877

GPa

Poisson Ratio ν

0.351

Pugh Ratio K/G

3.030

Vickers Hardness Est.

0.665

GPa

Ductility

Brittle

Anisotropy

1.298

Lame λ

61.098

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2980

Homogeneous Poisson ν

0.3510

Debye Temperature

280.4

Sound Velocity

2,025.0

m/s

Homogeneity

0.3510

Related Tasks

Related computation task IDs (5)

aaachuxf aaadvuyh aaaekwup aaaeqfyd aaafbefm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863677

Reference Citation

The crystal structure and related material properties of PmCu3 were obtained from the Materials Project database (MP-ID: mp-863677, 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_PmCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15632240
_cell_length_b   6.15632428
_cell_length_c   4.25915838
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99452573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmCu3
_chemical_formula_sum   'Pm2 Cu6'
_cell_volume   139.80452193
_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
  Pm  Pm0  1  0.33333297  0.66666803  0.75000000  1.0
  Pm  Pm1  1  0.66666703  0.33333197  0.25000000  1.0
  Cu  Cu2  1  0.86698422  0.13301578  0.75000000  1.0
  Cu  Cu3  1  0.26604493  0.13303096  0.75000000  1.0
  Cu  Cu4  1  0.86696804  0.73395607  0.75000000  1.0
  Cu  Cu5  1  0.13301678  0.86698322  0.25000000  1.0
  Cu  Cu6  1  0.73395607  0.86697104  0.25000000  1.0
  Cu  Cu7  1  0.13302896  0.26604193  0.25000000  1.0

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