EuSeClO3

高熵材料 HEA

MP-ID: mp-639138 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

EuSeClO3

MP-ID

mp-639138

Elements

Sites

Density

4.2961

g/cm³

Volume

486.05

Å³

Cell a

7.2134

Cell b

7.3981

Cell c

9.1079

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
15.43	5.7424	89.7	(0,1,1)
19.49	4.5540	31.0	(0,0,2)
19.76	4.4927	16.0	(1,1,1)
22.93	3.8781	69.0	(0,1,2)
24.06	3.6991	2.5	(0,2,0)
24.68	3.6067	100.0	(2,0,0)
26.09	3.4158	8.6	(1,1,2)
27.09	3.2915	49.5	(1,2,0)
28.84	3.0956	40.9	(1,2,1)
29.24	3.0542	19.9	(2,1,1)
31.65	2.8274	9.2	(2,0,2)
31.86	2.8087	28.3	(0,1,3)
31.98	2.7982	2.1	(1,0,3)
33.59	2.6677	44.5	(1,2,2)
33.94	2.6411	29.5	(2,1,2)
34.26	2.6173	24.8	(1,1,3)
37.79	2.3803	4.9	(0,3,1)
38.36	2.3468	12.0	(0,2,3)
39.88	2.2604	45.4	(1,3,1)
40.14	2.2463	1.0	(2,2,2)
40.42	2.2316	4.4	(1,2,3)
40.68	2.2179	8.7	(3,1,1)
40.72	2.2160	24.7	(2,1,3)
41.49	2.1762	7.3	(0,1,4)

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Energy Properties

Formation Energy/atom

-2.03142

eV/atom

Energy/atom

-7.11083

eV/atom

Energy above Hull

0.0155

eV/atom

Uncorrected Energy

-6.7673

eV/atom

Volume/atom

20.25

Å³

c/a Ratio

1.2627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8114

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadnyls aaadutow aaadzuka aaaetibo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639138

Reference Citation

The crystal structure and related material properties of EuSeClO3 were obtained from the Materials Project database (MP-ID: mp-639138, 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

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Raw CIF Data

# generated using pymatgen
data_EuSeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21336600
_cell_length_b   7.39812000
_cell_length_c   9.10792900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   EuSeClO3
_chemical_formula_sum   'Eu4 Se4 Cl4 O12'
_cell_volume   486.04779401
_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
  Eu  Eu0  1  0.25000000  0.61072900  0.95921500  1.0
  Eu  Eu1  1  0.25000000  0.11072900  0.54078500  1.0
  Eu  Eu2  1  0.75000000  0.38927100  0.04078500  1.0
  Eu  Eu3  1  0.75000000  0.88927100  0.45921500  1.0
  Se  Se4  1  0.25000000  0.21112300  0.13143600  1.0
  Se  Se5  1  0.75000000  0.78887700  0.86856400  1.0
  Se  Se6  1  0.25000000  0.71112300  0.36856400  1.0
  Se  Se7  1  0.75000000  0.28887700  0.63143600  1.0
  Cl  Cl8  1  0.25000000  0.45009300  0.68018100  1.0
  Cl  Cl9  1  0.75000000  0.54990700  0.31981900  1.0
  Cl  Cl10  1  0.75000000  0.04990700  0.18018100  1.0
  Cl  Cl11  1  0.25000000  0.95009300  0.81981900  1.0
  O  O12  1  0.07478600  0.85355200  0.43155800  1.0
  O  O13  1  0.75000000  0.24625100  0.81579900  1.0
  O  O14  1  0.25000000  0.25374900  0.31579900  1.0
  O  O15  1  0.92521400  0.14644800  0.56844200  1.0
  O  O16  1  0.57478600  0.64644800  0.93155800  1.0
  O  O17  1  0.57478600  0.14644800  0.56844200  1.0
  O  O18  1  0.42521400  0.85355200  0.43155800  1.0
  O  O19  1  0.07478600  0.35355200  0.06844200  1.0
  O  O20  1  0.25000000  0.75374900  0.18420100  1.0
  O  O21  1  0.75000000  0.74625100  0.68420100  1.0
  O  O22  1  0.42521400  0.35355200  0.06844200  1.0
  O  O23  1  0.92521400  0.64644800  0.93155800  1.0

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