TiMn28

传统材料 TRA

MP-ID: mp-3295535 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

TiMn28

MP-ID

mp-3295535

Elements

Sites

Density

6.9171

g/cm³

Volume

380.77

Å³

Cell a

7.9085

Cell b

7.9085

Cell c

7.9085

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
39.47	2.2830	6.4	(2,-2,2)
39.47	2.2830	3.2	(2,2,-2)
41.97	2.1524	20.0	(2,-1,2)
41.97	2.1524	100.0	(3,1,-2)
46.65	1.9469	8.1	(2,1,1)
46.65	1.9469	24.3	(4,-1,-1)
48.86	1.8641	1.9	(2,0,2)
48.86	1.8641	9.4	(4,0,-2)
50.99	1.7909	1.4	(1,0,3)
50.99	1.7909	18.3	(3,2,-2)
68.11	1.3767	1.3	(5,1,-3)
71.59	1.3181	1.4	(2,2,2)
71.59	1.3181	4.2	(6,-2,-2)
73.30	1.2915	1.6	(3,1,2)
73.30	1.2915	5.0	(3,-3,-4)
73.30	1.2915	3.1	(5,0,-5)
76.68	1.2427	8.4	(4,1,1)
76.68	1.2427	12.7	(4,-2,-5)
76.68	1.2427	4.3	(5,2,-3)
78.36	1.2203	2.3	(4,2,0)
78.36	1.2203	3.3	(6,0,-2)
80.02	1.1991	1.9	(5,-2,2)
80.02	1.1991	1.3	(5,-2,-5)
83.32	1.1598	1.2	(5,0,1)

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Energy Properties

Formation Energy/atom

0.34873

eV/atom

Energy/atom

-14.27441

eV/atom

Energy above Hull

0.3689

eV/atom

Uncorrected Energy

-14.2744

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

95.8605

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.251750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.966

Element Family

N/A

Solute Fraction

0.034

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Binary Alloy

Matrix Element

Mn · 0.966

Related Tasks

Related computation task IDs (1)

aaahfnbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295535

Reference Citation

The crystal structure and related material properties of TiMn28 were obtained from the Materials Project database (MP-ID: mp-3295535, 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_TiMn28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90850796
_cell_length_b   7.90850789
_cell_length_c   7.90850782
_cell_angle_alpha   109.47121455
_cell_angle_beta   109.47121436
_cell_angle_gamma   109.47122709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn28
_chemical_formula_sum   'Ti1 Mn28'
_cell_volume   380.76918762
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.63990439  1.00000000  0.00000000  1.0
  Mn  Mn2  1  1.00000000  0.63990439  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.63990439  1.0
  Mn  Mn4  1  0.36009561  0.36009561  0.36009561  1.0
  Mn  Mn5  1  0.40002568  0.68334617  0.00000000  1.0
  Mn  Mn6  1  0.71667951  0.31665383  0.31665383  1.0
  Mn  Mn7  1  0.40002568  0.00000000  0.68334617  1.0
  Mn  Mn8  1  0.68334617  0.40002568  0.00000000  1.0
  Mn  Mn9  1  0.00000000  0.40002568  0.68334617  1.0
  Mn  Mn10  1  0.31665383  0.71667951  0.31665383  1.0
  Mn  Mn11  1  0.31665383  0.31665383  0.71667951  1.0
  Mn  Mn12  1  0.00000000  0.68334617  0.40002568  1.0
  Mn  Mn13  1  0.68334617  0.00000000  0.40002568  1.0
  Mn  Mn14  1  0.59997432  0.59997432  0.28332049  1.0
  Mn  Mn15  1  0.28332049  0.59997432  0.59997432  1.0
  Mn  Mn16  1  0.59997432  0.28332049  0.59997432  1.0
  Mn  Mn17  1  0.37715538  0.19196747  1.00000000  1.0
  Mn  Mn18  1  0.18518791  0.80803253  0.80803253  1.0
  Mn  Mn19  1  0.37715538  1.00000000  0.19196747  1.0
  Mn  Mn20  1  0.19196747  0.37715538  1.00000000  1.0
  Mn  Mn21  1  1.00000000  0.37715538  0.19196747  1.0
  Mn  Mn22  1  0.80803253  0.18518791  0.80803253  1.0
  Mn  Mn23  1  0.80803253  0.80803253  0.18518791  1.0
  Mn  Mn24  1  0.00000000  0.19196747  0.37715538  1.0
  Mn  Mn25  1  0.19196747  0.00000000  0.37715538  1.0
  Mn  Mn26  1  0.62284462  0.62284462  0.81481209  1.0
  Mn  Mn27  1  0.81481209  0.62284462  0.62284462  1.0
  Mn  Mn28  1  0.62284462  0.81481209  0.62284462  1.0

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