CeEr3(ReB6)2

高熵材料 HEA

MP-ID: mp-3293448 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CeEr3(ReB6)2

MP-ID

mp-3293448

Elements

Sites

Density

9.8002

g/cm³

Volume

387.69

Å³

Cell a

3.6833

Cell b

9.1369

Cell c

11.5199

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.38	5.7599	4.6	(0,0,2)
18.19	4.8774	2.7	(0,1,-2)
18.23	4.8677	2.4	(0,1,2)
24.16	3.6833	100.0	(1,0,0)
28.77	3.1031	1.5	(1,0,2)
30.34	2.9461	16.6	(0,3,-1)
30.37	2.9429	16.0	(0,3,1)
30.38	2.9427	13.8	(0,2,-3)
30.41	2.9393	1.1	(1,1,-2)
30.44	2.9363	14.2	(0,2,3)
31.05	2.8800	19.9	(0,0,4)
32.58	2.7485	14.6	(0,1,-4)
32.62	2.7450	14.3	(0,1,4)
33.25	2.6949	11.3	(0,3,-2)
33.31	2.6900	12.9	(0,3,2)
36.86	2.4387	1.0	(0,2,-4)
37.66	2.3888	7.4	(0,3,-3)
37.74	2.3836	7.1	(0,3,3)
39.16	2.3007	20.1	(1,3,-1)
39.18	2.2992	19.4	(1,3,1)
39.18	2.2991	16.9	(1,2,-3)
39.24	2.2960	17.4	(1,2,3)
39.45	2.2842	4.8	(0,4,0)
39.73	2.2688	24.7	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.72338

eV/atom

Energy/atom

-18.81196

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8120

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

3.1276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

2.5489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3404

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.336

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293448

Reference Citation

The crystal structure and related material properties of CeEr3(ReB6)2 were obtained from the Materials Project database (MP-ID: mp-3293448, 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_CeEr3(ReB6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68334174
_cell_length_b   9.13691053
_cell_length_c   11.51985238
_cell_angle_alpha   90.12632130
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeEr3(ReB6)2
_chemical_formula_sum   'Ce2 Er6 Re4 B24'
_cell_volume   387.69236188
_cell_formula_units_Z   2
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  0.00000000  0.32215379  0.41349330  1.0
  Ce  Ce1  1  0.00000000  0.67784621  0.58650670  1.0
  Er  Er2  1  0.00000000  0.82437034  0.08492727  1.0
  Er  Er3  1  0.00000000  0.17562966  0.91507273  1.0
  Er  Er4  1  0.00000000  0.94343921  0.36945389  1.0
  Er  Er5  1  0.00000000  0.05656079  0.63054611  1.0
  Er  Er6  1  0.00000000  0.44290733  0.12817610  1.0
  Er  Er7  1  0.00000000  0.55709267  0.87182390  1.0
  Re  Re8  1  0.00000000  0.63787726  0.32102776  1.0
  Re  Re9  1  0.00000000  0.36212274  0.67897224  1.0
  Re  Re10  1  0.00000000  0.13878534  0.17943559  1.0
  Re  Re11  1  0.00000000  0.86121466  0.82056441  1.0
  B  B12  1  0.50000000  0.55474310  0.43085818  1.0
  B  B13  1  0.50000000  0.44525690  0.56914182  1.0
  B  B14  1  0.50000000  0.05322770  0.06648869  1.0
  B  B15  1  0.50000000  0.94677230  0.93351131  1.0
  B  B16  1  0.50000000  0.74972936  0.41654301  1.0
  B  B17  1  0.50000000  0.25027064  0.58345699  1.0
  B  B18  1  0.50000000  0.24865859  0.08022237  1.0
  B  B19  1  0.50000000  0.75134141  0.91977763  1.0
  B  B20  1  0.50000000  0.79218383  0.26392532  1.0
  B  B21  1  0.50000000  0.20781617  0.73607468  1.0
  B  B22  1  0.50000000  0.29099562  0.23290001  1.0
  B  B23  1  0.50000000  0.70900438  0.76709999  1.0
  B  B24  1  0.50000000  0.63120298  0.18422307  1.0
  B  B25  1  0.50000000  0.36879702  0.81577693  1.0
  B  B26  1  0.50000000  0.13005807  0.31289498  1.0
  B  B27  1  0.50000000  0.86994193  0.68710502  1.0
  B  B28  1  0.50000000  0.98188666  0.21105362  1.0
  B  B29  1  0.50000000  0.01811334  0.78894638  1.0
  B  B30  1  0.50000000  0.48360426  0.28573448  1.0
  B  B31  1  0.50000000  0.51639574  0.71426552  1.0
  B  B32  1  0.50000000  0.60217238  0.02838129  1.0
  B  B33  1  0.50000000  0.39782762  0.97161871  1.0
  B  B34  1  0.50000000  0.10062186  0.47196353  1.0
  B  B35  1  0.50000000  0.89937814  0.52803647  1.0

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