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Ca9Mn4Bi9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31042 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula
Ca9Mn4Bi9
MP-ID
mp-31042
Elements
3
Sites
44
Density
6.0626
g/cm³
Volume
1,348.29
ų
Cell a
4.7679
Å
Cell b
12.6085
Å
Cell c
22.4284
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.56 8.3794 3.1 (0,1,2)
14.05 6.3043 1.2 (0,2,0)
15.81 5.6071 3.6 (0,0,4)
16.13 5.4954 2.4 (0,2,2)
18.41 4.8195 11.4 (0,2,3)
18.61 4.7679 5.0 (1,0,0)
21.02 4.2262 8.1 (0,1,5)
21.21 4.1897 4.7 (0,2,4)
21.44 4.1440 18.5 (1,1,2)
22.59 3.9355 12.2 (0,3,2)
23.22 3.8300 68.7 (1,1,3)
23.39 3.8028 11.0 (1,2,0)
23.73 3.7493 44.7 (1,2,1)
23.80 3.7381 49.2 (0,0,6)
24.29 3.6636 100.0 (0,3,3)
24.35 3.6549 2.1 (0,2,5)
24.51 3.6322 21.1 (1,0,4)
24.72 3.6013 25.4 (1,2,2)
25.52 3.4903 26.6 (1,1,4)
26.50 3.3630 15.9 (0,3,4)
28.22 3.1626 2.7 (1,1,5)
28.36 3.1472 15.0 (1,2,4)
28.59 3.1221 31.5 (1,3,1)
28.75 3.1054 10.4 (0,1,7)
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Energy Properties

Formation Energy/atom
-0.64451
eV/atom
Energy/atom
-30.12625
eV/atom
Energy above Hull
0.1120
eV/atom
Uncorrected Energy
-4.5975
eV/atom
Volume/atom
30.64
ų
c/a Ratio
4.7041

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0240
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.409
Element Family
N/A
Solute Fraction
0.591
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.401
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.409

Related Tasks

Related computation task IDs (2)
aaadrtur aaadwrnz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-31042
Reference Citation

The crystal structure and related material properties of Ca9Mn4Bi9 were obtained from the Materials Project database (MP-ID: mp-31042, 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
Raw CIF Data 
# generated using pymatgen
data_Ca9Mn4Bi9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76785200
_cell_length_b   12.60849500
_cell_length_c   22.42838900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9Mn4Bi9
_chemical_formula_sum   'Ca18 Mn8 Bi18'
_cell_volume   1348.29243067
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.00000000  1.0
  Ca  Ca2  1  0.00000000  0.88107300  0.23542200  1.0
  Ca  Ca3  1  0.00000000  0.11892700  0.76457800  1.0
  Ca  Ca4  1  0.00000000  0.38107300  0.26457800  1.0
  Ca  Ca5  1  0.00000000  0.61892700  0.73542200  1.0
  Ca  Ca6  1  0.50000000  0.71563400  0.10354500  1.0
  Ca  Ca7  1  0.50000000  0.28436600  0.89645500  1.0
  Ca  Ca8  1  0.50000000  0.21563400  0.39645500  1.0
  Ca  Ca9  1  0.50000000  0.78436600  0.60354500  1.0
  Ca  Ca10  1  0.00000000  0.93839600  0.40912400  1.0
  Ca  Ca11  1  0.00000000  0.06160400  0.59087600  1.0
  Ca  Ca12  1  0.00000000  0.43839600  0.09087600  1.0
  Ca  Ca13  1  0.00000000  0.56160400  0.90912400  1.0
  Ca  Ca14  1  0.00000000  0.63719600  0.36236200  1.0
  Ca  Ca15  1  0.00000000  0.36280400  0.63763800  1.0
  Ca  Ca16  1  0.00000000  0.13719600  0.13763800  1.0
  Ca  Ca17  1  0.00000000  0.86280400  0.86236200  1.0
  Mn  Mn18  1  0.50000000  0.72074400  0.95493900  1.0
  Mn  Mn19  1  0.50000000  0.27925600  0.04506100  1.0
  Mn  Mn20  1  0.50000000  0.22074400  0.54506100  1.0
  Mn  Mn21  1  0.50000000  0.77925600  0.45493900  1.0
  Mn  Mn22  1  0.50000000  0.88355000  0.76075000  1.0
  Mn  Mn23  1  0.50000000  0.11645000  0.23925000  1.0
  Mn  Mn24  1  0.50000000  0.38355000  0.73925000  1.0
  Mn  Mn25  1  0.50000000  0.61645000  0.26075000  1.0
  Bi  Bi26  1  0.50000000  0.00000000  0.50000000  1.0
  Bi  Bi27  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi28  1  0.00000000  0.62431500  0.19368800  1.0
  Bi  Bi29  1  0.00000000  0.37568500  0.80631200  1.0
  Bi  Bi30  1  0.00000000  0.12431500  0.30631200  1.0
  Bi  Bi31  1  0.00000000  0.87568500  0.69368800  1.0
  Bi  Bi32  1  0.50000000  0.81426500  0.33071400  1.0
  Bi  Bi33  1  0.50000000  0.18573500  0.66928600  1.0
  Bi  Bi34  1  0.50000000  0.31426500  0.16928600  1.0
  Bi  Bi35  1  0.50000000  0.68573500  0.83071400  1.0
  Bi  Bi36  1  0.50000000  0.96255500  0.14678200  1.0
  Bi  Bi37  1  0.50000000  0.03744500  0.85321800  1.0
  Bi  Bi38  1  0.50000000  0.46255500  0.35321800  1.0
  Bi  Bi39  1  0.50000000  0.53744500  0.64678200  1.0
  Bi  Bi40  1  0.00000000  0.80336300  0.00548900  1.0
  Bi  Bi41  1  0.00000000  0.19663700  0.99451100  1.0
  Bi  Bi42  1  0.00000000  0.30336300  0.49451100  1.0
  Bi  Bi43  1  0.00000000  0.69663700  0.50548900  1.0
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