Pm2CuSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865547 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pm2CuSi

MP-ID

mp-865547

Elements

Sites

Density

6.9277

g/cm³

Volume

91.48

Å³

Cell a

5.0589

Cell b

5.0587

Cell c

5.0551

α Angle

60.03

β Angle

60.02

γ Angle

59.95

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
21.52	4.1295	3.6	(1,1,1)
21.52	4.1295	3.6	(0,1,0)
21.52	4.1295	3.6	(1,0,0)
21.52	4.1294	3.6	(0,0,1)
24.87	3.5796	61.7	(1,1,0)
24.91	3.5747	61.4	(1,0,1)
24.91	3.5743	61.4	(0,1,1)
35.49	2.5295	100.0	(2,1,1)
35.49	2.5294	100.0	(0,1,-1)
35.49	2.5293	100.0	(1,2,1)
35.49	2.5293	100.0	(1,0,-1)
35.52	2.5276	99.8	(1,-1,0)
35.52	2.5276	99.8	(1,1,2)
43.85	2.0648	14.0	(2,2,2)
43.85	2.0647	14.0	(0,2,0)
43.85	2.0647	14.0	(2,0,0)
43.85	2.0647	14.0	(0,0,2)
51.03	1.7898	35.1	(2,2,0)
51.10	1.7874	34.9	(2,0,2)
51.11	1.7872	34.9	(0,2,2)
57.59	1.6004	6.4	(3,2,1)
57.59	1.6004	6.4	(1,2,-1)
57.59	1.6004	6.4	(2,3,1)
57.59	1.6004	6.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.41109

eV/atom

Energy/atom

-20.08653

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0865

eV/atom

Volume/atom

22.87

Å³

c/a Ratio

0.9993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0013

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

68.269

GPa

G_VRH

27.721

GPa

Young's Modulus E

73.249

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.463

Vickers Hardness Est.

1.865

GPa

Ductility

Brittle

Anisotropy

0.092

Lame λ

49.788

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.6347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3850

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Pm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0920

Homogeneous Poisson ν

0.3210

Debye Temperature

378.0

Sound Velocity

2,240.5

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaachxuq aaadwepy aaaembxz aaaetfxw aaafczov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865547

Reference Citation

The crystal structure and related material properties of Pm2CuSi were obtained from the Materials Project database (MP-ID: mp-865547, 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_Pm2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05892016
_cell_length_b   5.05866067
_cell_length_c   5.05511687
_cell_angle_alpha   60.02530080
_cell_angle_beta   60.02016556
_cell_angle_gamma   59.95249966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm2CuSi
_chemical_formula_sum   'Pm2 Cu1 Si1'
_cell_volume   91.47500961
_cell_formula_units_Z   1
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  0.00000005  0.00000177  0.99999459  1.0
  Pm  Pm1  1  0.50000258  0.50000007  0.50000811  1.0
  Cu  Cu2  1  0.24999539  0.24999723  0.24999631  1.0
  Si  Si3  1  0.75000098  0.75000093  0.75000099  1.0

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