CeTh2(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3249700 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CeTh2(BN2)2

MP-ID

mp-3249700

Elements

Sites

Density

9.4435

g/cm³

Volume

119.89

Å³

Cell a

6.4453

Cell b

6.4453

Cell c

6.4453

α Angle

147.81

β Angle

121.60

γ Angle

68.27

Space Group

Imm2

Point Group

mm2

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
16.36	5.4178	10.1	(0,1,-1)
16.36	5.4178	10.1	(1,0,0)
16.62	5.3350	2.5	(1,1,-1)
26.30	3.3885	39.8	(0,1,0)
28.38	3.1444	53.3	(1,-1,1)
28.73	3.1069	3.3	(0,0,1)
28.73	3.1069	3.3	(1,-1,0)
28.84	3.0959	100.0	(1,2,-2)
33.07	2.7089	1.8	(0,2,-2)
33.37	2.6848	68.8	(1,1,-2)
33.37	2.6848	68.8	(2,0,-1)
33.60	2.6675	9.5	(2,2,-2)
35.61	2.5209	1.4	(1,2,-1)
39.08	2.3049	38.5	(0,1,-2)
39.08	2.3049	12.8	(2,-1,0)
44.02	2.0570	2.2	(1,-2,2)
44.54	2.0342	14.9	(1,3,-3)
44.78	2.0239	7.2	(2,2,-3)
44.85	2.0208	1.2	(2,3,-3)
44.85	2.0208	1.2	(3,2,-2)
46.15	1.9668	2.3	(1,2,-3)
49.77	1.8322	31.1	(2,3,-2)
50.54	1.8059	24.6	(0,3,-3)
51.12	1.7868	16.3	(1,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.59543

eV/atom

Energy/atom

-27.03974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0397

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4714

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.3059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7928

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249700

Reference Citation

The crystal structure and related material properties of CeTh2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3249700, 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_CeTh2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44533742
_cell_length_b   6.44533823
_cell_length_c   6.44533850
_cell_angle_alpha   147.81182880
_cell_angle_beta   121.60038771
_cell_angle_gamma   68.26619518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh2(BN2)2
_chemical_formula_sum   'Ce1 Th2 B2 N4'
_cell_volume   119.89438973
_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  0.30562779  0.80562779  0.50000000  1.0
  Th  Th1  1  0.69794034  0.19794034  0.50000000  1.0
  Th  Th2  1  0.00118013  0.00118013  0.00000000  1.0
  B  B3  1  0.35936917  0.49793536  0.86143381  1.0
  B  B4  1  0.63650155  0.49793536  0.13856619  1.0
  N  N5  1  0.35994966  0.62047843  0.73947122  1.0
  N  N6  1  0.88100621  0.62047843  0.26052878  1.0
  N  N7  1  0.11534259  0.37921257  0.73612901  1.0
  N  N8  1  0.64308356  0.37921257  0.26387099  1.0

Get direct link