Ce2SnSe4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006368 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2SnSe4

MP-ID

mp-1006368

Elements

Sites

Density

5.8733

g/cm³

Volume

808.36

Å³

Cell a

4.2998

Cell b

12.2741

Cell c

15.3169

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
9.23	9.5782	1.8	(0,1,1)
13.63	6.4974	4.9	(0,1,2)
14.43	6.1370	3.8	(0,2,0)
15.55	5.6968	6.1	(0,2,1)
18.53	4.7891	12.9	(0,2,2)
18.82	4.7141	1.1	(0,1,3)
21.47	4.1397	3.8	(1,0,1)
22.67	3.9226	1.9	(1,1,1)
23.23	3.8292	26.2	(0,0,4)
24.35	3.6555	5.2	(0,1,4)
24.67	3.6087	52.8	(0,3,2)
24.83	3.5857	27.6	(1,1,2)
25.29	3.5215	55.0	(1,2,0)
27.11	3.2889	8.2	(1,0,3)
27.45	3.2487	5.5	(0,2,4)
27.95	3.1927	16.2	(0,3,3)
28.09	3.1768	100.0	(1,1,3)
29.10	3.0685	3.4	(0,4,0)
29.69	3.0087	9.8	(0,4,1)
30.07	2.9722	17.3	(0,1,5)
30.72	2.9100	30.0	(1,3,1)
30.85	2.8988	58.9	(1,2,3)
31.41	2.8484	40.1	(0,4,2)
32.01	2.7958	5.3	(0,3,4)

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Energy Properties

Formation Energy/atom

-1.61715

eV/atom

Energy/atom

-5.88388

eV/atom

Energy above Hull

0.0744

eV/atom

Uncorrected Energy

-5.6142

eV/atom

Volume/atom

28.87

Å³

c/a Ratio

3.5623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.0475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6254

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.003

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfqqg aaadegjv aaadulag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006368

Reference Citation

The crystal structure and related material properties of Ce2SnSe4 were obtained from the Materials Project database (MP-ID: mp-1006368, 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_Ce2SnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29976500
_cell_length_b   12.27405000
_cell_length_c   15.31692100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2SnSe4
_chemical_formula_sum   'Ce8 Sn4 Se16'
_cell_volume   808.35863291
_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  0.60385800  0.09603700  1.0
  Ce  Ce1  1  0.75000000  0.89614200  0.59603700  1.0
  Ce  Ce2  1  0.25000000  0.06212600  0.89710800  1.0
  Ce  Ce3  1  0.75000000  0.43787400  0.39710800  1.0
  Ce  Ce4  1  0.25000000  0.56212600  0.60289200  1.0
  Ce  Ce5  1  0.75000000  0.93787400  0.10289200  1.0
  Ce  Ce6  1  0.75000000  0.39614200  0.90396300  1.0
  Ce  Ce7  1  0.25000000  0.10385800  0.40396300  1.0
  Sn  Sn8  1  0.75000000  0.26352600  0.66187200  1.0
  Sn  Sn9  1  0.25000000  0.23647400  0.16187200  1.0
  Sn  Sn10  1  0.75000000  0.76352600  0.83812800  1.0
  Sn  Sn11  1  0.25000000  0.73647400  0.33812800  1.0
  Se  Se12  1  0.75000000  0.94289500  0.40962300  1.0
  Se  Se13  1  0.25000000  0.55710500  0.90962300  1.0
  Se  Se14  1  0.75000000  0.44289500  0.09037700  1.0
  Se  Se15  1  0.25000000  0.05710500  0.59037700  1.0
  Se  Se16  1  0.75000000  0.48227800  0.71202100  1.0
  Se  Se17  1  0.25000000  0.01772200  0.21202100  1.0
  Se  Se18  1  0.75000000  0.98227800  0.78797900  1.0
  Se  Se19  1  0.25000000  0.51772200  0.28797900  1.0
  Se  Se20  1  0.75000000  0.65819500  0.48846000  1.0
  Se  Se21  1  0.25000000  0.84180500  0.98846000  1.0
  Se  Se22  1  0.75000000  0.15819500  0.01154000  1.0
  Se  Se23  1  0.25000000  0.34180500  0.51154000  1.0
  Se  Se24  1  0.75000000  0.73394100  0.19620800  1.0
  Se  Se25  1  0.25000000  0.76605900  0.69620800  1.0
  Se  Se26  1  0.75000000  0.23394100  0.30379200  1.0
  Se  Se27  1  0.25000000  0.26605900  0.80379200  1.0

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