CeY(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3292958 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CeY(Tc2P)4

MP-ID

mp-3292958

Elements

Sites

Density

8.7704

g/cm³

Volume

215.26

Å³

Cell a

7.4080

Cell b

7.4080

Cell c

3.9227

α Angle

90.00

β Angle

90.00

γ Angle

89.27

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
11.95	7.4074	4.2	(1,0,0)
16.82	5.2714	11.6	(1,1,0)
17.04	5.2049	12.6	(1,-1,0)
24.03	3.7037	12.0	(2,0,0)
25.70	3.4666	3.7	(1,0,1)
26.77	3.3297	4.9	(2,1,0)
28.36	3.1470	9.5	(1,1,1)
28.49	3.1327	23.5	(1,-1,1)
33.27	2.6930	1.3	(2,0,1)
34.01	2.6357	2.2	(2,2,0)
34.46	2.6025	2.4	(2,-2,0)
35.36	2.5385	99.2	(2,1,1)
35.58	2.5235	100.0	(2,-1,1)
38.28	2.3514	47.4	(3,1,0)
38.58	2.3336	44.2	(3,-1,0)
41.27	2.1877	57.4	(2,2,1)
41.65	2.1686	44.2	(2,-2,1)
43.30	2.0897	2.3	(3,0,1)
43.81	2.0666	5.7	(3,2,0)
44.35	2.0425	10.4	(3,-2,0)
44.95	2.0168	31.9	(3,1,1)
45.21	2.0055	46.0	(3,-1,1)
46.29	1.9614	58.0	(0,0,2)
49.20	1.8519	1.5	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.77203

eV/atom

Energy/atom

-21.83488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8349

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

0.5295

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1833

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.0897

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3163

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.552

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292958

Reference Citation

The crystal structure and related material properties of CeY(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3292958, 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_CeY(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40803701
_cell_length_b   7.40803701
_cell_length_c   3.92273020
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.27253905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeY(Tc2P)4
_chemical_formula_sum   'Ce1 Y1 Tc8 P4'
_cell_volume   215.25820760
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.66039120  0.91975675  0.50000000  1.0
  Tc  Tc3  1  0.33960880  0.08024325  0.50000000  1.0
  Tc  Tc4  1  0.15950319  0.58316981  0.00000000  1.0
  Tc  Tc5  1  0.84049681  0.41683019  0.00000000  1.0
  Tc  Tc6  1  0.91975675  0.66039120  0.50000000  1.0
  Tc  Tc7  1  0.08024325  0.33960880  0.50000000  1.0
  Tc  Tc8  1  0.58316981  0.15950319  0.00000000  1.0
  Tc  Tc9  1  0.41683019  0.84049681  0.00000000  1.0
  P  P10  1  0.79011020  0.20988980  0.50000000  1.0
  P  P11  1  0.20988980  0.79011020  0.50000000  1.0
  P  P12  1  0.28396128  0.28396128  0.00000000  1.0
  P  P13  1  0.71603872  0.71603872  0.00000000  1.0

Get direct link