TbCe(BOs)4

高熵材料 HEA

MP-ID: mp-3250819 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

TbCe(BOs)4

MP-ID

mp-3250819

Elements

Sites

Density

12.4076

g/cm³

Volume

147.64

Å³

Cell a

6.6772

Cell b

5.9729

Cell c

5.5748

α Angle

70.56

β Angle

57.51

γ Angle

51.93

Space Group

F222

Point Group

222

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
18.87	4.7023	16.3	(1,1,1)
26.85	3.3208	3.9	(2,1,1)
31.83	2.8110	100.0	(2,2,1)
32.39	2.7641	4.7	(1,2,1)
33.56	2.6704	52.6	(1,1,2)
33.56	2.6704	52.6	(1,-1,0)
34.17	2.6238	2.3	(2,1,2)
36.23	2.4795	5.8	(2,2,0)
40.34	2.2357	33.4	(2,0,2)
42.97	2.1051	1.0	(1,2,2)
42.97	2.1051	1.0	(1,-1,-1)
43.06	2.1008	12.0	(3,2,2)
43.06	2.1008	35.9	(3,1,1)
48.99	1.8595	10.7	(3,3,1)
50.21	1.8170	12.1	(3,3,2)
50.57	1.8048	27.9	(2,3,2)
52.65	1.7383	1.2	(3,2,3)
53.88	1.7017	1.2	(3,1,3)
55.18	1.6646	14.2	(0,2,2)
55.33	1.6604	2.1	(4,2,2)
55.33	1.6604	2.1	(0,2,-2)
57.50	1.6028	5.7	(4,3,2)
57.50	1.6028	1.9	(1,3,-1)
58.92	1.5674	19.0	(3,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.56533

eV/atom

Energy/atom

-30.90467

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9047

eV/atom

Volume/atom

14.76

Å³

c/a Ratio

0.8349

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.6724

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4103

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250819

Reference Citation

The crystal structure and related material properties of TbCe(BOs)4 were obtained from the Materials Project database (MP-ID: mp-3250819, 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_TbCe(BOs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67720429
_cell_length_b   5.97288598
_cell_length_c   5.57474623
_cell_angle_alpha   70.55624967
_cell_angle_beta   57.51194725
_cell_angle_gamma   51.93179153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCe(BOs)4
_chemical_formula_sum   'Tb1 Ce1 B4 Os4'
_cell_volume   147.64446383
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31005668  0.68994332  0.31005668  1.0
  B  B3  1  0.68994332  0.31005668  0.68994332  1.0
  B  B4  1  0.56523666  0.93476334  0.56523666  1.0
  B  B5  1  0.93476334  0.56523666  0.93476334  1.0
  Os  Os6  1  0.63822596  0.63822596  0.36177404  1.0
  Os  Os7  1  0.36177404  0.36177404  0.63822596  1.0
  Os  Os8  1  0.61132592  0.61132592  0.88867408  1.0
  Os  Os9  1  0.88867408  0.88867408  0.61132592  1.0

Get direct link