Tb5Br8

传统材料 TRA

MP-ID: mp-31007 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb5Br8

MP-ID

mp-31007

Elements

Sites

Density

5.6226

g/cm³

Volume

423.47

Å³

Cell a

10.3654

Cell b

10.3654

Cell c

14.1223

α Angle

49.29

β Angle

49.29

γ Angle

21.93

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
8.38	10.5548	23.2	(0,0,1)
8.71	10.1476	19.2	(1,1,1)
11.64	7.6056	42.2	(1,1,0)
12.55	7.0556	50.5	(1,1,2)
18.36	4.8327	11.5	(1,1,-1)
18.83	4.7129	24.4	(2,2,1)
19.53	4.5447	16.8	(1,1,3)
19.98	4.4446	9.4	(2,2,3)
23.39	3.8028	1.3	(2,2,0)
23.43	3.7972	3.7	(1,0,1)
25.31	3.5183	10.1	(0,0,3)
26.12	3.4118	9.8	(1,0,-1)
26.18	3.4041	9.4	(1,1,-2)
26.34	3.3830	24.3	(2,1,1)
26.67	3.3431	17.6	(2,1,2)
27.07	3.2937	11.6	(3,3,2)
27.45	3.2496	2.5	(1,1,4)
28.30	3.1532	1.1	(3,3,4)
28.68	3.1124	2.1	(2,1,0)
29.56	3.0216	100.0	(2,1,3)
29.80	2.9984	16.4	(2,2,-1)
30.30	2.9500	2.8	(3,3,1)
31.13	2.8735	5.1	(1,0,-2)
31.58	2.8328	1.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.82800

eV/atom

Energy/atom

-4.61914

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-4.2905

eV/atom

Volume/atom

32.57

Å³

c/a Ratio

1.3624

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0182

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.615

Element Family

N/A

Solute Fraction

0.385

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Binary Alloy

Matrix Element

Br · 0.615

Related Tasks

Related computation task IDs (4)

aaadmdwp aaadrjsu aaadzoby aaafrwqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31007

Reference Citation

The crystal structure and related material properties of Tb5Br8 were obtained from the Materials Project database (MP-ID: mp-31007, 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_Tb5Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36540685
_cell_length_b   10.36540685
_cell_length_c   14.12225258
_cell_angle_alpha   49.28757325
_cell_angle_beta   49.28757325
_cell_angle_gamma   21.92676855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Br8
_chemical_formula_sum   'Tb5 Br8'
_cell_volume   423.46876861
_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  0.85881300  0.85881300  0.65240300  1.0
  Tb  Tb1  1  0.14118700  0.14118700  0.34759700  1.0
  Tb  Tb2  1  0.51450300  0.51450300  0.62342500  1.0
  Tb  Tb3  1  0.48549700  0.48549700  0.37657500  1.0
  Tb  Tb4  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br5  1  0.96756400  0.96756400  0.23045200  1.0
  Br  Br6  1  0.03243600  0.03243600  0.76954800  1.0
  Br  Br7  1  0.29694700  0.29694700  0.57435800  1.0
  Br  Br8  1  0.70305300  0.70305300  0.42564200  1.0
  Br  Br9  1  0.63326800  0.63326800  0.89755900  1.0
  Br  Br10  1  0.67261800  0.67261800  0.16834500  1.0
  Br  Br11  1  0.32738200  0.32738200  0.83165500  1.0
  Br  Br12  1  0.36673200  0.36673200  0.10244100  1.0

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