Ce2InCuSe5

高熵材料 HEA

MP-ID: mp-642448 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2InCuSe5

MP-ID

mp-642448

Elements

Sites

Density

6.5843

g/cm³

Volume

860.89

Å³

Cell a

4.0940

Cell b

12.1195

Cell c

17.3505

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.62	6.0598	2.7	(0,2,0)
20.48	4.3376	8.4	(0,0,4)
21.24	4.1838	3.4	(0,2,3)
21.76	4.0839	2.0	(0,1,4)
22.31	3.9846	1.5	(1,0,1)
22.60	3.9346	15.4	(0,3,1)
23.50	3.7853	4.1	(1,1,1)
24.30	3.6622	3.4	(0,3,2)
25.25	3.5271	5.5	(0,2,4)
26.27	3.3924	8.4	(1,2,0)
26.68	3.3416	2.9	(1,0,3)
26.72	3.3361	3.6	(0,1,5)
26.78	3.3293	2.3	(1,2,1)
26.92	3.3119	3.9	(0,3,3)
27.69	3.2214	14.3	(1,1,3)
29.67	3.0113	6.9	(0,2,5)
29.94	2.9847	1.7	(0,4,1)
30.23	2.9563	17.0	(0,3,4)
30.55	2.9262	12.4	(1,2,3)
30.93	2.8914	100.0	(1,1,4)
31.27	2.8604	43.4	(0,4,2)
31.81	2.8128	3.4	(0,1,6)
32.81	2.7295	34.1	(1,3,2)
33.39	2.6839	5.0	(0,4,3)

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Energy Properties

Formation Energy/atom

-1.45327

eV/atom

Energy/atom

-5.47681

eV/atom

Energy above Hull

0.0101

eV/atom

Uncorrected Energy

-5.2146

eV/atom

Volume/atom

23.91

Å³

c/a Ratio

4.2380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9376

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

1.4065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5840

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.825

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacyjpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642448

Reference Citation

The crystal structure and related material properties of Ce2InCuSe5 were obtained from the Materials Project database (MP-ID: mp-642448, 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_Ce2InCuSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09403900
_cell_length_b   12.11952700
_cell_length_c   17.35050800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2InCuSe5
_chemical_formula_sum   'Ce8 In4 Cu4 Se20'
_cell_volume   860.89431691
_cell_formula_units_Z   4
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  0.25000000  0.13664900  0.40555800  1.0
  Ce  Ce1  1  0.75000000  0.02434200  0.82060300  1.0
  Ce  Ce2  1  0.25000000  0.63664900  0.09444200  1.0
  Ce  Ce3  1  0.75000000  0.36335100  0.90555800  1.0
  Ce  Ce4  1  0.25000000  0.47565800  0.32060300  1.0
  Ce  Ce5  1  0.25000000  0.97565800  0.17939700  1.0
  Ce  Ce6  1  0.75000000  0.86335100  0.59444200  1.0
  Ce  Ce7  1  0.75000000  0.52434200  0.67939700  1.0
  In  In8  1  0.25000000  0.69089200  0.86060200  1.0
  In  In9  1  0.75000000  0.80910800  0.36060200  1.0
  In  In10  1  0.75000000  0.30910800  0.13939800  1.0
  In  In11  1  0.25000000  0.19089200  0.63939800  1.0
  Cu  Cu12  1  0.25000000  0.07933900  0.00466900  1.0
  Cu  Cu13  1  0.25000000  0.57933900  0.49533100  1.0
  Cu  Cu14  1  0.75000000  0.42066100  0.50466900  1.0
  Cu  Cu15  1  0.75000000  0.92066100  0.99533100  1.0
  Se  Se16  1  0.75000000  0.10667700  0.53570500  1.0
  Se  Se17  1  0.75000000  0.26324400  0.73197300  1.0
  Se  Se18  1  0.75000000  0.51811700  0.19563200  1.0
  Se  Se19  1  0.25000000  0.68316700  0.61374400  1.0
  Se  Se20  1  0.25000000  0.89332300  0.46429500  1.0
  Se  Se21  1  0.75000000  0.31683300  0.38625600  1.0
  Se  Se22  1  0.25000000  0.23675600  0.23197300  1.0
  Se  Se23  1  0.75000000  0.09895000  0.07935500  1.0
  Se  Se24  1  0.25000000  0.48188300  0.80436800  1.0
  Se  Se25  1  0.25000000  0.40105000  0.57935500  1.0
  Se  Se26  1  0.75000000  0.60667700  0.96429500  1.0
  Se  Se27  1  0.75000000  0.01811700  0.30436800  1.0
  Se  Se28  1  0.25000000  0.18316700  0.88625600  1.0
  Se  Se29  1  0.25000000  0.90105000  0.92064500  1.0
  Se  Se30  1  0.25000000  0.73675600  0.26802700  1.0
  Se  Se31  1  0.75000000  0.59895000  0.42064500  1.0
  Se  Se32  1  0.75000000  0.81683300  0.11374400  1.0
  Se  Se33  1  0.75000000  0.76324400  0.76802700  1.0
  Se  Se34  1  0.25000000  0.98188300  0.69563200  1.0
  Se  Se35  1  0.25000000  0.39332300  0.03570500  1.0

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